1-methyl-1H-pyrrole-2-carbonitrile

• ChemBase ID: 60412
• Molecular Formular: C6H6N2
• Molecular Mass: 106.12524
• Monoisotopic Mass: 106.0530982
• SMILES: n1(c(C#N)ccc1)C
• Canonical SMILES: N#Cc1cccn1C
• InChI: InChI=1S/C6H6N2/c1-8-4-2-3-6(8)5-7/h2-4H,1H3
• InChIKey: JRQSGIQEBOZPHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 1-methylpyrrole-2-carbonitrile
• Synonyms: 1-METHYLPYRROLE-2-CARBONITRILE; 1-Methyl-1H-pyrrole-2-carbonitrile

Database IDs

• CAS Number: 34884-10-1
• MDL Number: MFCD02693721
• PubChem SID: 162026153
• PubChem CID: 2064111

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0529033
• LogD (pH = 7.4): 1.0529033
• Log P: 1.0529033
• Molar Refractivity: 31.3126 cm^3
• Polarizability: 11.628198 Å^3
• Polar Surface Area: 28.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 202°C
• Hydrophobicity(logP): 0.777

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%