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

• ChemBase ID: 229769
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: N1(C(=C(CC1=O)C#N)N)c1ccccc1
• Canonical SMILES: N#CC1=C(N)N(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C11H9N3O/c12-7-8-6-10(15)14(11(8)13)9-4-2-1-3-5-9/h1-5H,6,13H2
• InChIKey: XOIOEPQEOGMHSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 124476-77-3
• MDL Number: MFCD00496414
• PubChem SID: 164285679
• PubChem CID: 2325119

CALCULATED PROPERTIES

• Acid pKa: 11.093227
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6145712
• LogD (pH = 7.4): 0.61448634
• Log P: 0.6145743
• Molar Refractivity: 64.9398 cm^3
• Polarizability: 20.74131 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.107

Product Information

• Purity: 95%