N-(3-nitronaphthalen-1-yl)acetamide

• ChemBase ID: 78524
• Molecular Formular: C12H10N2O3
• Molecular Mass: 230.2194
• Monoisotopic Mass: 230.06914219
• SMILES: N(c1cc(cc2ccccc12)[N+](=O)[O-])C(=O)C
• Canonical SMILES: CC(=O)Nc1cc(cc2c1cccc2)[N+](=O)[O-]
• InChI: InChI=1S/C12H10N2O3/c1-8(15)13-12-7-10(14(16)17)6-9-4-2-3-5-11(9)12/h2-7H,1H3,(H,13,15)
• InChIKey: MQLMDPUDIBLYMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-nitronaphthalen-1-yl)acetamide
• IUPAC Traditional name: N-(3-nitronaphthalen-1-yl)acetamide
• Synonyms: 1-Acetamido-3-nitronaphthalene

Database IDs

• MDL Number: MFCD01463590
• PubChem SID: 162043289
• PubChem CID: 825936

CALCULATED PROPERTIES

• Acid pKa: 13.125347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.140417
• LogD (pH = 7.4): 2.1404164
• Log P: 2.140417
• Molar Refractivity: 64.6959 cm^3
• Polarizability: 24.568722 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant