3-methyl-4-(2-nitrophenyl)butan-2-one

• ChemBase ID: 244604
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: [N+](=O)(c1c(CC(C(=O)C)C)cccc1)[O-]
• Canonical SMILES: CC(=O)C(Cc1ccccc1[N+](=O)[O-])C
• InChI: InChI=1S/C11H13NO3/c1-8(9(2)13)7-10-5-3-4-6-11(10)12(14)15/h3-6,8H,7H2,1-2H3
• InChIKey: FYBUTKJHAJQBGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(2-nitrophenyl)butan-2-one
• IUPAC Traditional name: 3-methyl-4-(2-nitrophenyl)butan-2-one
• Synonyms: 3-methyl-4-(2-nitrophenyl)butan-2-one

Database IDs

• MDL Number: MFCD12817397
• PubChem SID: 164300514
• PubChem CID: 60996641

CALCULATED PROPERTIES

• Acid pKa: 19.407198
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8681588
• LogD (pH = 7.4): 2.8681588
• Log P: 2.8681588
• Molar Refractivity: 57.4169 cm^3
• Polarizability: 21.477123 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.081

Product Information

• Purity: 95%