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

• ChemBase ID: 120558
• Molecular Formular: C14H9N3O2
• Molecular Mass: 251.24016
• Monoisotopic Mass: 251.06947654
• SMILES: c12n(c(=O)c(c(c1C#N)C)C=O)c1c([nH]2)cccc1
• Canonical SMILES: N#Cc1c(C)c(C=O)c(=O)n2c1[nH]c1c2cccc1
• InChI: InChI=1S/C14H9N3O2/c1-8-9(6-15)13-16-11-4-2-3-5-12(11)17(13)14(19)10(8)7-18/h2-5,7,16H,1H3
• InChIKey: IBNZIZFQROKZIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-formyl-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: 12-formyl-11-methyl-13-oxo-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,9,11-pentaene-10-carbonitrile
• Synonyms: 2-formyl-3-methyl-1-oxo-1,5-dihydrobenzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile; 2-Formyl-3-methyl-1-oxo-1,5-dihydro-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile

Database IDs

• CAS Number: 121105-77-9
• MDL Number: MFCD03848134
• PubChem SID: 162214911
• PubChem CID: 606971

CALCULATED PROPERTIES

• Acid pKa: 10.953435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8271901
• LogD (pH = 7.4): 0.8270762
• Log P: 0.8271916
• Molar Refractivity: 80.34 cm^3
• Polarizability: 25.382027 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.939

Product Information

• Purity: 95%