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

• ChemBase ID: 814514
• Molecular Formular: C6H7N3
• Molecular Mass: 121.13988
• Monoisotopic Mass: 121.06399724
• SMILES: n1(c(cc(c1)N)C#N)C
• Canonical SMILES: Cn1cc(cc1C#N)N
• InChI: InChI=1S/C6H7N3/c1-9-4-5(8)2-6(9)3-7/h2,4H,8H2,1H3
• InChIKey: YYTZWCFCBWWZNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 4-amino-1-methylpyrrole-2-carbonitrile
• Synonyms: 4-amino-1-methyl-1H-pyrrole-2-carbonitrile

Database IDs

• CAS Number: 99420-67-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.22397652
• LogD (pH = 7.4): 0.22397734
• Log P: 0.22397736
• Molar Refractivity: 36.013 cm^3
• Polarizability: 12.768702 Å^3
• Polar Surface Area: 54.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%