2-[hydroxy(4-nitrophenyl)methyl]prop-2-enenitrile

• ChemBase ID: 266631
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: [N+](=O)(c1ccc(C(C(=C)C#N)O)cc1)[O-]
• Canonical SMILES: OC(C(=C)C#N)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H8N2O3/c1-7(6-11)10(13)8-2-4-9(5-3-8)12(14)15/h2-5,10,13H,1H2
• InChIKey: KSSHQPCVMZULSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[hydroxy(4-nitrophenyl)methyl]prop-2-enenitrile
• IUPAC Traditional name: 2-[hydroxy(4-nitrophenyl)methyl]prop-2-enenitrile
• Synonyms: 2-[hydroxy(4-nitrophenyl)methyl]prop-2-enenitrile

Database IDs

• MDL Number: MFCD09030957
• PubChem SID: 164322541
• PubChem CID: 10241992

CALCULATED PROPERTIES

• Acid pKa: 13.110544
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5965666
• LogD (pH = 7.4): 1.5965657
• Log P: 1.5965666
• Molar Refractivity: 54.01 cm^3
• Polarizability: 19.812887 Å^3
• Polar Surface Area: 89.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 0.516

Product Information

• Purity: 95%