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

• ChemBase ID: 280202
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: C1(=C(NC(C1=O)c1ccccc1)N)C#N
• Canonical SMILES: N#CC1=C(N)NC(C1=O)c1ccccc1
• InChI: InChI=1S/C11H9N3O/c12-6-8-10(15)9(14-11(8)13)7-4-2-1-3-5-7/h1-5,9,14H,13H2
• InChIKey: MDQAHYKAQDUQEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09702217
• PubChem SID: 180665733
• PubChem CID: 16228855

CALCULATED PROPERTIES

• Acid pKa: 14.302227
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1580728
• LogD (pH = 7.4): 1.1580775
• Log P: 1.1580775
• Molar Refractivity: 65.0407 cm^3
• Polarizability: 20.75223 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.947

Product Information

• Purity: 95%