3-iodo-1H-indole-2-carbonitrile

• ChemBase ID: 66045
• Molecular Formular: C9H5IN2
• Molecular Mass: 268.05387
• Monoisotopic Mass: 267.94974617
• SMILES: c1(c(c2c([nH]1)cccc2)I)C#N
• Canonical SMILES: N#Cc1[nH]c2c(c1I)cccc2
• InChI: InChI=1S/C9H5IN2/c10-9-6-3-1-2-4-7(6)12-8(9)5-11/h1-4,12H
• InChIKey: LZEVAWNETZNAGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-1H-indole-2-carbonitrile
• IUPAC Traditional name: 3-iodo-1H-indole-2-carbonitrile
• Synonyms: 3-Iodo-1H-indole-2-carbonitrile

Database IDs

• CAS Number: 51796-65-7
• MDL Number: MFCD22126121
• PubChem SID: 162031784
• PubChem CID: 11043753

CALCULATED PROPERTIES

• Acid pKa: 11.426159
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.777049
• LogD (pH = 7.4): 2.7770138
• Log P: 2.7770495
• Molar Refractivity: 56.1061 cm^3
• Polarizability: 22.409492 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180 °C; 178-180°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%