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

• ChemBase ID: 282633
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: C1(=C(NC(C1=O)C(C)C)N)C#N
• Canonical SMILES: N#CC1=C(N)NC(C1=O)C(C)C
• InChI: InChI=1S/C8H11N3O/c1-4(2)6-7(12)5(3-9)8(10)11-6/h4,6,11H,10H2,1-2H3
• InChIKey: BCVOSQUDIYNMNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 2-amino-5-isopropyl-4-oxo-1,5-dihydropyrrole-3-carbonitrile
• Synonyms: 2-amino-5-isopropyl-4-oxo-4,5-dihydro-1H-pyrrole-3-carbonitrile

Database IDs

• MDL Number: MFCD09702208
• PubChem SID: 180668164
• PubChem CID: 16228846

CALCULATED PROPERTIES

• Acid pKa: 5.7411704
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4810852
• LogD (pH = 7.4): -0.9762364
• Log P: 0.6779076
• Molar Refractivity: 54.1723 cm^3
• Polarizability: 16.711012 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.54

Product Information

• Purity: 95%