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1,3-Diaza-2-phosphatricyclo(3.3.1.1(sup3,7))decan-6-one, 5,7-dimethyl-2-phenoxy-, 2-oxide

PubChem CID
627826
Structure
1,3-Diaza-2-phosphatricyclo(3.3.1.1(sup3,7))decan-6-one, 5,7-dimethyl-2-phenoxy-, 2-oxide_small.png
1,3-Diaza-2-phosphatricyclo(3.3.1.1(sup3,7))decan-6-one, 5,7-dimethyl-2-phenoxy-, 2-oxide_3D_Structure.png
Molecular Formula
Synonyms
  • 172881-99-1
  • 5,7-Dimethyl-2,6-dioxo-2-phenoxy-1,3-diaza-2-phosphaadamantane
  • 1,3-Diaza-2-phosphatricyclo(3.3.1.1(sup3,7))decan-6-one, 5,7-dimethyl-2-phenoxy-, 2-oxide
  • 5,7-Dimethyl-2-phenoxy-1,3-diaza-2-phosphatricyclo(3.3.1.1(sup3,7))decan-6-one 2-oxide
  • DTXSID70169416
Molecular Weight
306.30 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-03-28
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1,3-Diaza-2-phosphatricyclo(3.3.1.1(sup3,7))decan-6-one, 5,7-dimethyl-2-phenoxy-, 2-oxide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5,7-dimethyl-2-oxo-2-phenoxy-1,3-diaza-2λ5-phosphatricyclo[3.3.1.13,7]decan-6-one
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C15H19N2O3P/c1-14-8-16-10-15(2,13(14)18)11-17(9-14)21(16,19)20-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

QGAFLKLNVGYKBZ-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CC12CN3CC(C1=O)(CN(C2)P3(=O)OC4=CC=CC=C4)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C15H19N2O3P
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

172881-99-1

2.3.2 ChEMBL ID

2.3.3 DSSTox Substance ID

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
306.30 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
1.5
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
306.11332947 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
306.11332947 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
49.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
485
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)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

NIST Number
274682
Library
Main library
Total Peaks
110
m/z Top Peak
306
m/z 2nd Highest
184
m/z 3rd Highest
307
Thumbnail
Thumbnail

6 Chemical Vendors

7 Toxicity

7.1 Toxicological Information

7.1.1 Acute Effects

8 Literature

8.1 Consolidated References

9 Biological Test Results

9.1 BioAssay Results

10 Classification

10.1 ChemIDplus

10.2 EPA DSSTox Classification

10.3 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. ChEMBL
    LICENSE
    Access 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
  2. ChemIDplus
    1,3-Diaza-2-phosphatricyclo(3.3.1.1(sup3,7))decan-6-one, 5,7-dimethyl-2-phenoxy-, 2-oxide
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0172881991
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA DSSTox
    1,3-Diaza-2-phosphatricyclo(3.3.1.1(sup3,7))decan-6-one, 5,7-dimethyl-2-phenoxy-, 2-oxide
    https://comptox.epa.gov/dashboard/DTXSID70169416
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  4. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    5,7-Dimethyl-2-oxo-2-phenoxy-1,3-diaza-phospha-tricyclo[3.3.1.13,7]decan-6-one
    http://www.nist.gov/srd/nist1a.cfm
  5. Wikidata
    1,3-Diaza-2-phosphatricyclo(3.3.1.1(sup3,7))decan-6-one, 5,7-dimethyl-2-phenoxy-, 2-oxide
    https://www.wikidata.org/wiki/Q83039103
  6. PubChem
  7. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS