methyl 4-nitro-3-phenylbutanoate

• ChemBase ID: 269193
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: [N+](=O)(CC(CC(=O)OC)c1ccccc1)[O-]
• Canonical SMILES: COC(=O)CC(c1ccccc1)C[N+](=O)[O-]
• InChI: InChI=1S/C11H13NO4/c1-16-11(13)7-10(8-12(14)15)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
• InChIKey: ZJFQGMLHRHGKEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-nitro-3-phenylbutanoate
• IUPAC Traditional name: methyl 4-nitro-3-phenylbutanoate
• Synonyms: methyl 4-nitro-3-phenylbutanoate

Database IDs

• MDL Number: MFCD19982331
• PubChem SID: 164325103
• PubChem CID: 10537045

CALCULATED PROPERTIES

• Acid pKa: 7.9847007
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6664441
• LogD (pH = 7.4): 1.5675546
• Log P: 1.6678628
• Molar Refractivity: 57.4623 cm^3
• Polarizability: 22.246895 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.693

Product Information

• Purity: 95%