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

• ChemBase ID: 813634
• Molecular Formular: C7H9N3O
• Molecular Mass: 151.16586
• Monoisotopic Mass: 151.07456192
• SMILES: N1(CC(=C(C1)N)C#N)C(=O)C
• Canonical SMILES: N#CC1=C(N)CN(C1)C(=O)C
• InChI: InChI=1S/C7H9N3O/c1-5(11)10-3-6(2-8)7(9)4-10/h3-4,9H2,1H3
• InChIKey: FDUGIQHADKXDKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-4-amino-2,5-dihydro-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 1-acetyl-4-amino-2,5-dihydropyrrole-3-carbonitrile
• Synonyms: 1-ACETYL-4-AMINO-2,5-DIHYDRO-1H-PYRROLE-3-CARBONITRILE

Database IDs

• CAS Number: 2125-74-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8757331
• LogD (pH = 7.4): -1.8756055
• Log P: -1.8756039
• Molar Refractivity: 41.1372 cm^3
• Polarizability: 14.881576 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%