5-oxo-6-azatricyclo[9.4.0.02,7]pentadeca-1,3,6,11,14-pentaene-4-carbonitrile

C15H12N2O — CID 70510301

IUPAC5-oxo-6-azatricyclo[9.4.0.02,7]pentadeca-1,3,6,11,14-pentaene-4-carbonitrile
SMILESN#CC1=CC2=C3C=CCC=C3CCCC2=NC1=O
InChIInChI=1S/C15H12N2O/c16-9-11-8-13-12-6-2-1-4-10(12)5-3-7-14(13)17-15(11)18/h2,4,6,8H,1,3,5,7H2
InChIKeyPWPOBUXRFYDZQX-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.78
Rot. Bonds

About 5-oxo-6-azatricyclo[9.4.0.02,7]pentadeca-1,3,6,11,14-pentaene-4-carbonitrile

5-oxo-6-azatricyclo[9.4.0.02,7]pentadeca-1,3,6,11,14-pentaene-4-carbonitrile (PubChem CID 70510301) has the molecular formula C15H12N2O and a molecular weight of 236.27 g/mol. Its IUPAC name is 5-oxo-6-azatricyclo[9.4.0.02,7]pentadeca-1,3,6,11,14-pentaene-4-carbonitrile.

Molecular Properties

Compound Name5-oxo-6-azatricyclo[9.4.0.02,7]pentadeca-1,3,6,11,14-pentaene-4-carbonitrile
PubChem CID70510301
Molecular FormulaC15H12N2O
Molecular Weight236.27 g/mol
Exact Mass236.09
IUPAC Name5-oxo-6-azatricyclo[9.4.0.02,7]pentadeca-1,3,6,11,14-pentaene-4-carbonitrile
SMILESN#CC1=CC2=C3C=CCC=C3CCCC2=NC1=O
InChIInChI=1S/C15H12N2O/c16-9-11-8-13-12-6-2-1-4-10(12)5-3-7-14(13)17-15(11)18/h2,4,6,8H,1,3,5,7H2
InChIKeyPWPOBUXRFYDZQX-UHFFFAOYSA-N
XLogP2.78
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-6-azatricyclo[9.4.0.02,7]pentadeca-1,3,6,11,14-pentaene-4-carbonitrile?
The IUPAC name of 5-oxo-6-azatricyclo[9.4.0.02,7]pentadeca-1,3,6,11,14-pentaene-4-carbonitrile (CID 70510301) is 5-oxo-6-azatricyclo[9.4.0.02,7]pentadeca-1,3,6,11,14-pentaene-4-carbonitrile.
What is the SMILES notation for 5-oxo-6-azatricyclo[9.4.0.02,7]pentadeca-1,3,6,11,14-pentaene-4-carbonitrile?
The canonical SMILES for 5-oxo-6-azatricyclo[9.4.0.02,7]pentadeca-1,3,6,11,14-pentaene-4-carbonitrile is N#CC1=CC2=C3C=CCC=C3CCCC2=NC1=O.
What is the InChIKey of 5-oxo-6-azatricyclo[9.4.0.02,7]pentadeca-1,3,6,11,14-pentaene-4-carbonitrile?
The InChIKey is PWPOBUXRFYDZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O/c16-9-11-8-13-12-6-2-1-4-10(12)5-3-7-14(13)17-15(11)18/h2,4,6,8H,1,3,5,7H2.
What are the key properties of 5-oxo-6-azatricyclo[9.4.0.02,7]pentadeca-1,3,6,11,14-pentaene-4-carbonitrile?
5-oxo-6-azatricyclo[9.4.0.02,7]pentadeca-1,3,6,11,14-pentaene-4-carbonitrile has a molecular weight of 236.27 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-6-azatricyclo[9.4.0.02,7]pentadeca-1,3,6,11,14-pentaene-4-carbonitrile is sourced from PubChem (CID 70510301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).