methyl 3-(4-nitrophenyl)prop-2-enoate

• ChemBase ID: 285377
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: [N+](=O)(c1ccc(/C=C/C(=O)OC)cc1)[O-]
• Canonical SMILES: COC(=O)/C=C/c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H9NO4/c1-15-10(12)7-4-8-2-5-9(6-3-8)11(13)14/h2-7H,1H3
• InChIKey: NVXKMHUNXMXXDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-nitrophenyl)prop-2-enoate
• IUPAC Traditional name: methyl 3-(4-nitrophenyl)prop-2-enoate
• Synonyms: methyl 3-(4-nitrophenyl)prop-2-enoate

Database IDs

• MDL Number: MFCD00136874
• PubChem SID: 180670908
• PubChem CID: 5354137

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.455298
• LogD (pH = 7.4): 2.455298
• Log P: 2.455298
• Molar Refractivity: 55.1537 cm^3
• Polarizability: 20.19478 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 2.208

Product Information

• Purity: 95%