1-(2-amino-6-nitrophenyl)ethan-1-one

• ChemBase ID: 292949
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: CC(=O)c1c(N)cccc1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1C(=O)C)N
• InChI: InChI=1S/C8H8N2O3/c1-5(11)8-6(9)3-2-4-7(8)10(12)13/h2-4H,9H2,1H3
• InChIKey: KNMHTYKIFIWQJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-6-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-amino-6-nitrophenyl)ethanone
• Synonyms: 1-(2-Amino-6-nitrophenyl)ethanone

Database IDs

• CAS Number: 56515-63-0
• PubChem SID: 180678480
• PubChem CID: 67596327

CALCULATED PROPERTIES

• Acid pKa: 14.914522
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.291948
• LogD (pH = 7.4): 1.2919515
• Log P: 1.2919515
• Molar Refractivity: 47.4817 cm^3
• Polarizability: 17.132822 Å^3
• Polar Surface Area: 86.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%