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

• ChemBase ID: 254922
• Molecular Formular: C14H8ClN3O2
• Molecular Mass: 285.68522
• Monoisotopic Mass: 285.03050419
• SMILES: c12n(c(=O)c(c(c1C#N)CCl)C=O)c1c([nH]2)cccc1
• Canonical SMILES: ClCc1c(C=O)c(=O)n2c(c1C#N)[nH]c1c2cccc1
• InChI: InChI=1S/C14H8ClN3O2/c15-5-8-9(6-16)13-17-11-3-1-2-4-12(11)18(13)14(20)10(8)7-19/h1-4,7,17H,5H2
• InChIKey: DWZDEZBSNZVZCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(chloromethyl)-12-formyl-13-oxo-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,9,11-pentaene-10-carbonitrile
• IUPAC Traditional name: 11-(chloromethyl)-12-formyl-13-oxo-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,9,11-pentaene-10-carbonitrile
• Synonyms: 3-(chloromethyl)-2-formyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile

Database IDs

• MDL Number: MFCD03985205
• PubChem SID: 164310832
• PubChem CID: 2440066

CALCULATED PROPERTIES

• Acid pKa: 10.906759
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.90101063
• LogD (pH = 7.4): 0.9008838
• Log P: 0.9010123
• Molar Refractivity: 85.1657 cm^3
• Polarizability: 27.251852 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.002

Product Information

• Purity: 95%