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

• ChemBase ID: 280195
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: C1(=C(NC(C1=O)C(CC)C)N)C#N
• Canonical SMILES: CCC(C1NC(=C(C1=O)C#N)N)C
• InChI: InChI=1S/C9H13N3O/c1-3-5(2)7-8(13)6(4-10)9(11)12-7/h5,7,12H,3,11H2,1-2H3
• InChIKey: YKMXMSKNOVSDLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09702212
• PubChem SID: 180665726
• PubChem CID: 16228850

CALCULATED PROPERTIES

• Acid pKa: 5.5842957
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.86177343
• LogD (pH = 7.4): -0.6797084
• Log P: 1.1224762
• Molar Refractivity: 58.7733 cm^3
• Polarizability: 18.543385 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.069

Product Information

• Purity: 95%