11-methyl-13-oxo-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,9,11-pentaene-10-carbonitrile

• ChemBase ID: 231208
• Molecular Formular: C13H9N3O
• Molecular Mass: 223.23006
• Monoisotopic Mass: 223.07456192
• SMILES: c12n(c(=O)cc(c1C#N)C)c1c([nH]2)cccc1
• Canonical SMILES: N#Cc1c(C)cc(=O)n2c1[nH]c1c2cccc1
• InChI: InChI=1S/C13H9N3O/c1-8-6-12(17)16-11-5-3-2-4-10(11)15-13(16)9(8)7-14/h2-6,15H,1H3
• InChIKey: ODPPIAGQLCIUJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-methyl-13-oxo-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,9,11-pentaene-10-carbonitrile
• IUPAC Traditional name: 11-methyl-13-oxo-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,9,11-pentaene-10-carbonitrile
• Synonyms: 3-Methyl-1-oxo-1,5-dihydro-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile

Database IDs

• CAS Number: 60792-57-6
• MDL Number: MFCD00479155
• PubChem SID: 164287118
• PubChem CID: 613997

CALCULATED PROPERTIES

• Acid pKa: 11.033411
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3985635
• LogD (pH = 7.4): 1.3984687
• Log P: 1.3985647
• Molar Refractivity: 75.1911 cm^3
• Polarizability: 23.449375 Å^3
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 - 272°C
• Hydrophobicity(logP): 1.493

Product Information

• Purity: 95%