N-(3-methyl-2-oxobutyl)-4-nitrobenzamide

• ChemBase ID: 275639
• Molecular Formular: C12H14N2O4
• Molecular Mass: 250.25056
• Monoisotopic Mass: 250.09535694
• SMILES: [N+](=O)(c1ccc(C(=O)NCC(=O)C(C)C)cc1)[O-]
• Canonical SMILES: CC(C(=O)CNC(=O)c1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C12H14N2O4/c1-8(2)11(15)7-13-12(16)9-3-5-10(6-4-9)14(17)18/h3-6,8H,7H2,1-2H3,(H,13,16)
• InChIKey: VCEHNDGQPCVWOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methyl-2-oxobutyl)-4-nitrobenzamide
• IUPAC Traditional name: N-(3-methyl-2-oxobutyl)-4-nitrobenzamide
• Synonyms: N-(3-methyl-2-oxobutyl)-4-nitrobenzamide

Database IDs

• MDL Number: MFCD18917393
• PubChem SID: 164331549
• PubChem CID: 54593793

CALCULATED PROPERTIES

• Acid pKa: 13.830019
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0386772
• LogD (pH = 7.4): 2.0386772
• Log P: 2.0386772
• Molar Refractivity: 66.1949 cm^3
• Polarizability: 24.374851 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 1.831

Product Information

• Purity: 95%