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

• ChemBase ID: 121460
• Molecular Formular: C14H8ClN3O
• Molecular Mass: 269.68582
• Monoisotopic Mass: 269.03558957
• SMILES: n12c(c(c(c(c1Cl)C=O)C)C#N)nc1c2cccc1
• Canonical SMILES: N#Cc1c(C)c(C=O)c(n2c1nc1c2cccc1)Cl
• InChI: InChI=1S/C14H8ClN3O/c1-8-9(6-16)14-17-11-4-2-3-5-12(11)18(14)13(15)10(8)7-19/h2-5,7H,1H3
• InChIKey: OZLFBGHXGDRFQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-chloro-12-formyl-11-methyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• IUPAC Traditional name: 13-chloro-12-formyl-11-methyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• Synonyms: 1-chloro-2-formyl-3-methylbenzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile

Database IDs

• PubChem SID: 162215813
• PubChem CID: 2772073

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.549791
• LogD (pH = 7.4): 2.5651531
• Log P: 2.565353
• Molar Refractivity: 74.0448 cm^3
• Polarizability: 28.198118 Å^3
• Polar Surface Area: 58.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true