N-(4-nitro-1,2-dihydroacenaphthylen-5-yl)acetamide

• ChemBase ID: 107931
• Molecular Formular: C14H12N2O3
• Molecular Mass: 256.25668
• Monoisotopic Mass: 256.08479225
• SMILES: CC(=O)Nc1c2cccc3CCc(cc1[N+](=O)[O-])c23
• Canonical SMILES: CC(=O)Nc1c2cccc3c2c(cc1[N+](=O)[O-])CC3
• InChI: InChI=1S/C14H12N2O3/c1-8(17)15-14-11-4-2-3-9-5-6-10(13(9)11)7-12(14)16(18)19/h2-4,7H,5-6H2,1H3,(H,15,17)
• InChIKey: PRTXZWWLZWGCLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-nitro-1,2-dihydroacenaphthylen-5-yl)acetamide
• IUPAC Traditional name: N-(4-nitro-1,2-dihydroacenaphthylen-5-yl)acetamide
• Synonyms: 5-ACETAMINO-4-NITROACENAPHTHENE

Database IDs

• PubChem SID: 162106126
• PubChem CID: 343947

CALCULATED PROPERTIES

• Acid pKa: 11.469761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7035336
• LogD (pH = 7.4): 2.7034988
• Log P: 2.703534
• Molar Refractivity: 72.9761 cm^3
• Polarizability: 27.368038 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05205505

MP Biomedicals Rare Chemical collection