11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carbonitrile

C12H6N2O — CID 131866617

IUPAC11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carbonitrile
SMILESN#Cc1cc2cccc3ccn(c1=O)c32
InChIInChI=1S/C12H6N2O/c13-7-10-6-9-3-1-2-8-4-5-14(11(8)9)12(10)15/h1-6H
InChIKeyVNFHHFSAEDOUOR-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.76
Rot. Bonds

About 11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carbonitrile

11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carbonitrile (PubChem CID 131866617) has the molecular formula C12H6N2O and a molecular weight of 194.19 g/mol. Its IUPAC name is 11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carbonitrile.

Molecular Properties

Compound Name11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carbonitrile
PubChem CID131866617
Molecular FormulaC12H6N2O
Molecular Weight194.19 g/mol
Exact Mass194.05
IUPAC Name11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carbonitrile
SMILESN#Cc1cc2cccc3ccn(c1=O)c32
InChIInChI=1S/C12H6N2O/c13-7-10-6-9-3-1-2-8-4-5-14(11(8)9)12(10)15/h1-6H
InChIKeyVNFHHFSAEDOUOR-UHFFFAOYSA-N
XLogP1.76
TPSA45.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carbonitrile?
The IUPAC name of 11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carbonitrile (CID 131866617) is 11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carbonitrile.
What is the SMILES notation for 11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carbonitrile?
The canonical SMILES for 11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carbonitrile is N#Cc1cc2cccc3ccn(c1=O)c32.
What is the InChIKey of 11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carbonitrile?
The InChIKey is VNFHHFSAEDOUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N2O/c13-7-10-6-9-3-1-2-8-4-5-14(11(8)9)12(10)15/h1-6H.
What are the key properties of 11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carbonitrile?
11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carbonitrile has a molecular weight of 194.19 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carbonitrile is sourced from PubChem (CID 131866617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).