1-acetyl-2-amino-4-oxo-4,5-dihydro-1H-pyrrole-3-carbonitrile

• ChemBase ID: 288967
• Molecular Formular: C7H7N3O2
• Molecular Mass: 165.14938
• Monoisotopic Mass: 165.05382648
• SMILES: N#CC1=C(N)N(C(=O)C)CC1=O
• Canonical SMILES: N#CC1=C(N)N(CC1=O)C(=O)C
• InChI: InChI=1S/C7H7N3O2/c1-4(11)10-3-6(12)5(2-8)7(10)9/h3,9H2,1H3
• InChIKey: KBOYVYHUXWWGOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-2-amino-4-oxo-4,5-dihydro-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 1-acetyl-2-amino-4-oxo-5H-pyrrole-3-carbonitrile
• Synonyms: 1-Acetyl-2-amino-4,5-dihydro-4-oxo-1H-pyrrole-3-carbonitrile

Database IDs

• CAS Number: 590374-61-1
• PubChem SID: 180674498
• PubChem CID: 45086329

CALCULATED PROPERTIES

• Acid pKa: 10.551236
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1684134
• LogD (pH = 7.4): -1.1687156
• Log P: -1.1684096
• Molar Refractivity: 50.2487 cm^3
• Polarizability: 15.026264 Å^3
• Polar Surface Area: 87.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%