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

• ChemBase ID: 292624
• Molecular Formular: C6H7N3
• Molecular Mass: 121.13988
• Monoisotopic Mass: 121.06399724
• SMILES: Cc1c(C#N)n(N)cc1
• Canonical SMILES: N#Cc1c(C)ccn1N
• InChI: InChI=1S/C6H7N3/c1-5-2-3-9(8)6(5)4-7/h2-3H,8H2,1H3
• InChIKey: QKCSJWQVCNJXDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-methyl-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 1-amino-3-methylpyrrole-2-carbonitrile
• Synonyms: 1-Amino-3-methyl-1H-pyrrole-2-carbonitrile

Database IDs

• CAS Number: 310430-89-8
• PubChem SID: 180678155
• PubChem CID: 21945859

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3769293
• LogD (pH = 7.4): 0.3770481
• Log P: 0.37704962
• Molar Refractivity: 37.3519 cm^3
• Polarizability: 12.763053 Å^3
• Polar Surface Area: 54.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%