2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carbonitrile

• ChemBase ID: 259617
• Molecular Formular: C9H7ClN2
• Molecular Mass: 178.61828
• Monoisotopic Mass: 178.02977591
• SMILES: n1c(c(C#N)cc2c1CCC2)Cl
• Canonical SMILES: N#Cc1cc2CCCc2nc1Cl
• InChI: InChI=1S/C9H7ClN2/c10-9-7(5-11)4-6-2-1-3-8(6)12-9/h4H,1-3H2
• InChIKey: WVPJKOKOAYOHFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carbonitrile
• Synonyms: 2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD04034283
• PubChem SID: 164315527
• PubChem CID: 938533

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.317493
• LogD (pH = 7.4): 2.317493
• Log P: 2.317493
• Molar Refractivity: 47.9462 cm^3
• Polarizability: 17.861563 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 1.898

Product Information

• Purity: 95%