2-amino-1-(4-chlorophenyl)-5-oxo-4,5-dihydro-1H-pyrrole-3-carbonitrile

• ChemBase ID: 229770
• Molecular Formular: C11H8ClN3O
• Molecular Mass: 233.65372
• Monoisotopic Mass: 233.03558957
• SMILES: N1(C(=C(CC1=O)C#N)N)c1ccc(cc1)Cl
• Canonical SMILES: N#CC1=C(N)N(C(=O)C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H8ClN3O/c12-8-1-3-9(4-2-8)15-10(16)5-7(6-13)11(15)14/h1-4H,5,14H2
• InChIKey: SKDFEZVCPXFKTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-chlorophenyl)-5-oxo-4,5-dihydro-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 2-amino-1-(4-chlorophenyl)-5-oxo-4H-pyrrole-3-carbonitrile
• Synonyms: 2-Amino-1-(4-chloro-phenyl)-5-oxo-4,5-dihydro-1H-pyrrole-3-carbonitrile

Database IDs

• CAS Number: 124476-80-8
• MDL Number: MFCD00496418
• PubChem SID: 164285680
• PubChem CID: 2216813

CALCULATED PROPERTIES

• Acid pKa: 11.093286
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2186159
• LogD (pH = 7.4): 1.218531
• Log P: 1.218619
• Molar Refractivity: 69.7446 cm^3
• Polarizability: 22.643982 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%