2-amino-1-(3-nitrophenyl)ethan-1-one

• ChemBase ID: 116740
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: [N+](=O)(c1cc(C(=O)CN)ccc1)[O-]
• Canonical SMILES: NCC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H8N2O3/c9-5-8(11)6-2-1-3-7(4-6)10(12)13/h1-4H,5,9H2
• InChIKey: NXCCDPOCDBAGFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(3-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 2-amino-1-(3-nitrophenyl)ethanone
• Synonyms: 2-amino-1-(3-nitrophenyl)ethanone hydrochloride

Database IDs

• MDL Number: MFCD00051997
• PubChem SID: 162102198
• PubChem CID: 2774375

CALCULATED PROPERTIES

• Acid pKa: 17.879177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.180214
• LogD (pH = 7.4): 0.31836307
• Log P: 0.5467477
• Molar Refractivity: 47.1452 cm^3
• Polarizability: 17.491812 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.689

Product Information

• Purity: 95+%
• Salt Data: HCl