2-amino-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase ID: 806456
• Molecular Formular: C6H7N3
• Molecular Mass: 121.13988
• Monoisotopic Mass: 121.06399724
• SMILES: n1(c(c(cc1)C#N)N)C
• Canonical SMILES: N#Cc1ccn(c1N)C
• InChI: InChI=1S/C6H7N3/c1-9-3-2-5(4-7)6(9)8/h2-3H,8H2,1H3
• InChIKey: QQMCKSSZZRASBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 2-amino-1-methylpyrrole-3-carbonitrile
• Synonyms: 2-AMINO-1-METHYL-1H-PYRROLE-3-CARBONITRILE

Database IDs

• CAS Number: 753478-48-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3932472
• LogD (pH = 7.4): 0.39326698
• Log P: 0.39326724
• Molar Refractivity: 35.3888 cm^3
• Polarizability: 12.771652 Å^3
• Polar Surface Area: 54.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%