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

• ChemBase ID: 799192
• Molecular Formular: C7H7N3O
• Molecular Mass: 149.14998
• Monoisotopic Mass: 149.05891186
• SMILES: n1(c(c(cc1)C#N)N)C(=O)C
• Canonical SMILES: N#Cc1ccn(c1N)C(=O)C
• InChI: InChI=1S/C7H7N3O/c1-5(11)10-3-2-6(4-8)7(10)9/h2-3H,9H2,1H3
• InChIKey: CBEOTCBFSJENNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-2-amino-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 1-acetyl-2-aminopyrrole-3-carbonitrile
• Synonyms: 1-acetyl-2-amino-1H-pyrrole-3-carbonitrile

Database IDs

• CAS Number: 724462-18-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13940027
• LogD (pH = 7.4): 0.13940027
• Log P: 0.13940027
• Molar Refractivity: 39.7624 cm^3
• Polarizability: 14.765888 Å^3
• Polar Surface Area: 71.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%