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

• ChemBase ID: 231777
• Molecular Formular: C13H8ClN3O
• Molecular Mass: 257.67512
• Monoisotopic Mass: 257.03558957
• SMILES: c12n(c(=O)cc(c1C#N)CCl)c1c([nH]2)cccc1
• Canonical SMILES: ClCc1cc(=O)n2c(c1C#N)[nH]c1c2cccc1
• InChI: InChI=1S/C13H8ClN3O/c14-6-8-5-12(18)17-11-4-2-1-3-10(11)16-13(17)9(8)7-15/h1-5,16H,6H2
• InChIKey: FOBWKDPOEQRMKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03988008
• PubChem SID: 164287687
• PubChem CID: 2432683

CALCULATED PROPERTIES

• Acid pKa: 10.986556
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4723841
• LogD (pH = 7.4): 1.4722786
• Log P: 1.4723854
• Molar Refractivity: 80.0168 cm^3
• Polarizability: 25.300314 Å^3
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.556

Product Information

• Purity: 95%