1-acetyl-4-hydroxy-2,5-dihydro-1H-pyrrole-3-carbonitrile

• ChemBase ID: 804945
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: N1(CC(=C(C1)O)C#N)C(=O)C
• Canonical SMILES: N#CC1=C(O)CN(C1)C(=O)C
• InChI: InChI=1S/C7H8N2O2/c1-5(10)9-3-6(2-8)7(11)4-9/h11H,3-4H2,1H3
• InChIKey: BPSGAFXSNZOPFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-4-hydroxy-2,5-dihydro-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 1-acetyl-4-hydroxy-2,5-dihydropyrrole-3-carbonitrile
• Synonyms: 1-ACETYL-4-HYDROXY-2,5-DIHYDRO-1H-PYRROLE-3-CARBONITRILE

Database IDs

• CAS Number: 18721-38-5

CALCULATED PROPERTIES

• Acid pKa: 6.156028
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3250344
• LogD (pH = 7.4): -2.5042338
• Log P: -1.238423
• Molar Refractivity: 39.4797 cm^3
• Polarizability: 14.395651 Å^3
• Polar Surface Area: 64.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%