1,2-dimethyl-1H-indole-3-carbonitrile

• ChemBase ID: 10497
• Molecular Formular: C11H10N2
• Molecular Mass: 170.2105
• Monoisotopic Mass: 170.08439833
• SMILES: c1ccc2c(c1)c(c(n2C)C)C#N
• Canonical SMILES: N#Cc1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C11H10N2/c1-8-10(7-12)9-5-3-4-6-11(9)13(8)2/h3-6H,1-2H3
• InChIKey: QWHVKHABWPGMGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-1H-indole-3-carbonitrile
• IUPAC Traditional name: 1,2-dimethylindole-3-carbonitrile
• Synonyms: 1,2-Dimethyl-1H-indole-3-carbonitrile

Database IDs

• CAS Number: 51072-84-5
• MDL Number: MFCD00460785
• PubChem SID: 160973804
• PubChem CID: 683756

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3513415
• LogD (pH = 7.4): 2.3513415
• Log P: 2.3513415
• Molar Refractivity: 52.9125 cm^3
• Polarizability: 20.957226 Å^3
• Polar Surface Area: 28.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-105°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false