2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonitrile

• ChemBase ID: 121027
• Molecular Formular: C13H10N2O
• Molecular Mass: 210.2313
• Monoisotopic Mass: 210.07931295
• SMILES: n12c(=O)c(cc3c1c(ccc3)CCC2)C#N
• Canonical SMILES: N#Cc1cc2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C13H10N2O/c14-8-11-7-10-4-1-3-9-5-2-6-15(12(9)10)13(11)16/h1,3-4,7H,2,5-6H2
• InChIKey: XQUIDPSHXPJCIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carbonitrile
• IUPAC Traditional name: 2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carbonitrile
• Synonyms: 3-oxo-3,5,6,7-tetrahydropyrido[3,2,1-ij]quinoline-2-carbonitrile

Database IDs

• PubChem SID: 162215380
• PubChem CID: 4232955

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7575243
• LogD (pH = 7.4): 1.7575243
• Log P: 1.7575243
• Molar Refractivity: 61.3593 cm^3
• Polarizability: 22.62287 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true