1-[4-(methylamino)-3-nitrophenyl]ethan-1-one

• ChemBase ID: 78151
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: N(c1ccc(cc1[N+](=O)[O-])C(=O)C)C
• Canonical SMILES: CNc1ccc(cc1[N+](=O)[O-])C(=O)C
• InChI: InChI=1S/C9H10N2O3/c1-6(12)7-3-4-8(10-2)9(5-7)11(13)14/h3-5,10H,1-2H3
• InChIKey: RFMFMDSOEBOCAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(methylamino)-3-nitrophenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(methylamino)-3-nitrophenyl]ethanone
• Synonyms: 1-[4-(Methylamino)-3-nitrophenyl]ethan-1-one; 4'-(Methylamino)-3'-nitroacetophenone

Database IDs

• MDL Number: MFCD14584991
• PubChem SID: 162042966
• PubChem CID: 13175626

CALCULATED PROPERTIES

• Acid pKa: 13.389638
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5936557
• LogD (pH = 7.4): 1.5936556
• Log P: 1.5936557
• Molar Refractivity: 53.9793 cm^3
• Polarizability: 18.954817 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant