N-Nitrosodi(cyanomethyl)amine
PubChem CID
27830
Structure
Molecular Formula
Synonyms
- N-Nitrosodiacetonitrile
- 16339-18-7
- N-Nitrosodi(cyanomethyl)amine
- N,N-bis(cyanomethyl)nitrous amide
- 2-[(CYANOMETHYL)(NITROSO)AMINO]ACETONITRILE
Molecular Weight
124.10 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2005-08-08
- Modify:2025-01-18
See also: N-Nitrosobis(cyanomethyl)amine (annotation moved to).
Chemical Structure Depiction
CCDC Number
Associated Article
Crystal Structure Data
N,N-bis(cyanomethyl)nitrous amide
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C4H4N4O/c5-1-3-8(7-9)4-2-6/h3-4H2
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
KQKDJPIPZMNIDQ-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
C(C#N)N(CC#N)N=O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C4H4N4O
Computed by PubChem 2.2 (PubChem release 2024.11.20)
- N-Nitrosodiacetonitrile
- 16339-18-7
- N-Nitrosodi(cyanomethyl)amine
- N,N-bis(cyanomethyl)nitrous amide
- 2-[(CYANOMETHYL)(NITROSO)AMINO]ACETONITRILE
- Nitrosiminodiacetonitrile
- Acetonitrile, nitrosiminodi-
- BRN 1761607
- ACETONITRILE,NITROSIMINODI-
- 2,2'-(Nitrosoimino)bisacetonitrile
- N-Nitrosamino diacetonitril [German]
- 2,2'-(N-Nitrosoimino)diacetonitrile
- N-Nitrosamino diacetonitril
- Acetonitrile, 2,2'-(nitrosoimino)bis-
- Acetonitrile, nitrosiminodi- (8CI)
- ACETONITRILE, 2,2'-(N-NITROSOIMINO)DI-
- 1-04-00-00487 (Beilstein Handbook Reference)
- CHEMBL349036
- SCHEMBL3061769
- DTXSID10167577
- AKOS006279563
- G30569
- EN300-7605782
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
124.10 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3
Property Value
0
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
124.03851076 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
124.03851076 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
80.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
9
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
163
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
N-Nitrosobis(cyanomethyl)amine (annotation moved to)
PubMed Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=KQKDJPIPZMNIDQ-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/2,2′-(Nitrosoimino)bis[acetonitrile]https://commonchemistry.cas.org/detail?cas_rn=16339-18-7
- ChemIDplusAcetonitrile, 2,2'-(N-nitrosoimino)di-https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0016339187ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxAcetonitrile, nitrosiminodi- (8CI)https://comptox.epa.gov/dashboard/DTXSID10167577CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- Crystallography Open Database (COD)LICENSEAll data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.https://creativecommons.org/publicdomain/zero/1.0/
- The Cambridge Structural Database
- Japan Chemical Substance Dictionary (Nikkaji)
- SpectraBaseAcetonitrile, 2,2'-(nitrosoimino)bis-https://spectrabase.com/spectrum/3MxLB0f8yFb
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- WikidataAcetonitrile, nitrosiminodi- (8CI)https://www.wikidata.org/wiki/Q83036976
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 392307635https://pubchem.ncbi.nlm.nih.gov/substance/392307635
CONTENTS