1-methyl-1H-indole-5-carbonitrile

• ChemBase ID: 56273
• Molecular Formular: C10H8N2
• Molecular Mass: 156.18392
• Monoisotopic Mass: 156.06874827
• SMILES: c1(ccc2c(c1)ccn2C)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)ccn2C
• InChI: InChI=1S/C10H8N2/c1-12-5-4-9-6-8(7-11)2-3-10(9)12/h2-6H,1H3
• InChIKey: DYZZFEHAJOLDEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-indole-5-carbonitrile
• IUPAC Traditional name: 1-methylindole-5-carbonitrile
• Synonyms: 1-Methyl-1H-indole-5-carbonitrile

Database IDs

• CAS Number: 91634-11-6
• MDL Number: MFCD09025840
• PubChem SID: 162061036
• PubChem CID: 11412513

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: 19.187424 Å^3
• Polar Surface Area: 28.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%