1-methyl-1H-indole-4-carbonitrile

• ChemBase ID: 34069
• Molecular Formular: C10H8N2
• Molecular Mass: 156.18392
• Monoisotopic Mass: 156.06874827
• SMILES: c1ccc(c2c1n(cc2)C)C#N
• Canonical SMILES: N#Cc1cccc2c1ccn2C
• InChI: InChI=1S/C10H8N2/c1-12-6-5-9-8(7-11)3-2-4-10(9)12/h2-6H,1H3
• InChIKey: DYOVHBKIEBCIIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-indole-4-carbonitrile
• IUPAC Traditional name: 1-methylindole-4-carbonitrile
• Synonyms: 1-Methyl-1H-indole-4-carbonitrile; 1-Methyl-1H-indole-4-carbonitrile 97%

Database IDs

• CAS Number: 628711-58-0
• MDL Number: MFCD08690265
• PubChem SID: 160997376
• PubChem CID: 22391592

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1517801
• LogD (pH = 7.4): 2.1517801
• Log P: 2.1517801
• Molar Refractivity: 47.7628 cm^3
• Polarizability: 19.191881 Å^3
• Polar Surface Area: 28.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-43.5°C

Safety Information

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

Product Information

• Purity: 97%