N-{5-nitro-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-yl}acetamide

• ChemBase ID: 33258
• Molecular Formular: C14H10N2O4
• Molecular Mass: 270.2402
• Monoisotopic Mass: 270.06405681
• SMILES: o1c2c(cccc2)c2c1cc(c(c2)NC(=O)C)[N+](=O)[O-]
• Canonical SMILES: CC(=O)Nc1cc2c(cc1[N+](=O)[O-])oc1c2cccc1
• InChI: InChI=1S/C14H10N2O4/c1-8(17)15-11-6-10-9-4-2-3-5-13(9)20-14(10)7-12(11)16(18)19/h2-7H,1H3,(H,15,17)
• InChIKey: NLPYRTDNEMYVHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-nitro-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-yl}acetamide
• IUPAC Traditional name: N-{5-nitro-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-yl}acetamide
• Synonyms: N-(3-Nitrodibenzo[b,d]furan-2-yl)acetamide

Database IDs

• MDL Number: MFCD12026779
• PubChem SID: 160996565
• PubChem CID: 25219130

CALCULATED PROPERTIES

• Acid pKa: 11.714242
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3289413
• LogD (pH = 7.4): 2.3289216
• Log P: 2.3289416
• Molar Refractivity: 73.4145 cm^3
• Polarizability: 28.95966 Å^3
• Polar Surface Area: 88.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false