2-(1,3-Dioxo-1,3-dihydro-2h-isoindol-2-yl)ethyl nitrate
PubChem CID
13710998
Structure
Molecular Formula
Synonyms
- 103417-62-5
- SCHEMBL3774059
- CHEMBL1823019
- 2-(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)ethyl nitrate
- DTXSID30547392
Molecular Weight
236.18 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2007-02-08
- Modify:2025-01-18
Chemical Structure Depiction
2-(1,3-dioxoisoindol-2-yl)ethyl nitrate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C10H8N2O5/c13-9-7-3-1-2-4-8(7)10(14)11(9)5-6-17-12(15)16/h1-4H,5-6H2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
ZRJKVZGEPHXMRJ-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1=CC=C2C(=C1)C(=O)N(C2=O)CCO[N+](=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C10H8N2O5
Computed by PubChem 2.2 (PubChem release 2021.10.14)
103417-62-5
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
236.18 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
1.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
236.04332136 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
236.04332136 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
92.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
327
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
PubMed Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=ZRJKVZGEPHXMRJ-UHFFFAOYSA-N
- 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
- EPA DSSTox2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl nitratehttps://comptox.epa.gov/dashboard/DTXSID30547392CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Wikidata2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl nitratehttps://www.wikidata.org/wiki/Q82425582
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 392419861https://pubchem.ncbi.nlm.nih.gov/substance/392419861
CONTENTS