4-chloro-1H-indole-2-carbonitrile

• ChemBase ID: 292728
• Molecular Formular: C9H5ClN2
• Molecular Mass: 176.6024
• Monoisotopic Mass: 176.01412585
• SMILES: Clc1cccc2c1cc([nH]2)C#N
• Canonical SMILES: N#Cc1cc2c([nH]1)cccc2Cl
• InChI: InChI=1S/C9H5ClN2/c10-8-2-1-3-9-7(8)4-6(5-11)12-9/h1-4,12H
• InChIKey: FDAFJTFFVWHCOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1H-indole-2-carbonitrile
• IUPAC Traditional name: 4-chloro-1H-indole-2-carbonitrile
• Synonyms: 4-Chloro-1H-indole-2-carbonitrile

Database IDs

• CAS Number: 4404-11-9
• PubChem SID: 180678259
• PubChem CID: 14081539

CALCULATED PROPERTIES

• Acid pKa: 12.21415
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4521496
• LogD (pH = 7.4): 2.452144
• Log P: 2.4521499
• Molar Refractivity: 47.5484 cm^3
• Polarizability: 19.244118 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%