5-chloro-1H-indole-3-carbonitrile

• ChemBase ID: 69316
• Molecular Formular: C9H5ClN2
• Molecular Mass: 176.6024
• Monoisotopic Mass: 176.01412585
• SMILES: [nH]1cc(c2cc(ccc12)Cl)C#N
• Canonical SMILES: N#Cc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C9H5ClN2/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5,12H
• InChIKey: KQMMMHWMPSFPSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1H-indole-3-carbonitrile
• IUPAC Traditional name: 5-chloro-1H-indole-3-carbonitrile
• Synonyms: 5-Chloro-1H-indole-3-carbonitrile

Database IDs

• CAS Number: 194490-14-7
• MDL Number: MFCD07776618
• PubChem SID: 162035043
• PubChem CID: 34177054

CALCULATED PROPERTIES

• Acid pKa: 13.846713
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5321486
• LogD (pH = 7.4): 2.5321486
• Log P: 2.5321486
• Molar Refractivity: 47.6709 cm^3
• Polarizability: 19.232843 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%