4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,11,13-pentaene-5-carbonitrile

C15H12N2O — CID 45112905

IUPAC4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,11,13-pentaene-5-carbonitrile
SMILESN#Cc1cc2c([nH]c1=O)-c1ccccc1CCC2
InChIInChI=1S/C15H12N2O/c16-9-12-8-11-6-3-5-10-4-1-2-7-13(10)14(11)17-15(12)18/h1-2,4,7-8H,3,5-6H2,(H,17,18)
InChIKeyCLYAWZNLLGLKLX-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.40
Rot. Bonds

About 4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,11,13-pentaene-5-carbonitrile

4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,11,13-pentaene-5-carbonitrile (PubChem CID 45112905) has the molecular formula C15H12N2O and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,11,13-pentaene-5-carbonitrile.

Molecular Properties

Compound Name4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,11,13-pentaene-5-carbonitrile
PubChem CID45112905
Molecular FormulaC15H12N2O
Molecular Weight236.27 g/mol
Exact Mass236.09
IUPAC Name4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,11,13-pentaene-5-carbonitrile
SMILESN#Cc1cc2c([nH]c1=O)-c1ccccc1CCC2
InChIInChI=1S/C15H12N2O/c16-9-12-8-11-6-3-5-10-4-1-2-7-13(10)14(11)17-15(12)18/h1-2,4,7-8H,3,5-6H2,(H,17,18)
InChIKeyCLYAWZNLLGLKLX-UHFFFAOYSA-N
XLogP2.40
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,11,13-pentaene-5-carbonitrile?
The IUPAC name of 4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,11,13-pentaene-5-carbonitrile (CID 45112905) is 4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,11,13-pentaene-5-carbonitrile.
What is the SMILES notation for 4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,11,13-pentaene-5-carbonitrile?
The canonical SMILES for 4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,11,13-pentaene-5-carbonitrile is N#Cc1cc2c([nH]c1=O)-c1ccccc1CCC2.
What is the InChIKey of 4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,11,13-pentaene-5-carbonitrile?
The InChIKey is CLYAWZNLLGLKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O/c16-9-12-8-11-6-3-5-10-4-1-2-7-13(10)14(11)17-15(12)18/h1-2,4,7-8H,3,5-6H2,(H,17,18).
What are the key properties of 4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,11,13-pentaene-5-carbonitrile?
4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,11,13-pentaene-5-carbonitrile has a molecular weight of 236.27 g/mol, XLogP of 2.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,11,13-pentaene-5-carbonitrile is sourced from PubChem (CID 45112905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).