2-amino-1-(4-nitrophenyl)ethan-1-one

• ChemBase ID: 74218
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: [N+](=O)(c1ccc(cc1)C(=O)CN)[O-]
• Canonical SMILES: NCC(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H8N2O3/c9-5-8(11)6-1-3-7(4-2-6)10(12)13/h1-4H,5,9H2
• InChIKey: QGMHMZOHCYYHBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 2-amino-1-(4-nitrophenyl)ethanone
• Synonyms: 4-Nitrophenacylamine

Database IDs

• MDL Number: MFCD00829222
• PubChem SID: 162039137
• PubChem CID: 408542

CALCULATED PROPERTIES

• Acid pKa: 17.815855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1716517
• LogD (pH = 7.4): 0.32208672
• Log P: 0.5467477
• Molar Refractivity: 47.1452 cm^3
• Polarizability: 17.492136 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134°C

Safety Information

• Storage Warning: Irritant