14-nitrotetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one

• ChemBase ID: 125403
• Molecular Formular: C17H9NO3
• Molecular Mass: 275.25826
• Monoisotopic Mass: 275.05824315
• SMILES: [O-][N+](=O)c1c2cccc3c2c(cc1)c1c(cccc1)C3=O
• Canonical SMILES: [O-][N+](=O)c1ccc2c3c1cccc3C(=O)c1c2cccc1
• InChI: InChI=1S/C17H9NO3/c19-17-12-5-2-1-4-10(12)11-8-9-15(18(20)21)13-6-3-7-14(17)16(11)13/h1-9H
• InChIKey: QAJOWHGESRCVLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-nitrotetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one
• IUPAC Traditional name: 14-nitrotetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one
• Synonyms: 3-Nitrobenzanthrone

Database IDs

• CAS Number: 17117-34-9
• PubChem SID: 162219753
• PubChem CID: 2825690
• Chemspider ID: 2103821
• Wikipedia Title: 3-Nitrobenzanthrone

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0360394
• LogD (pH = 7.4): 4.0360394
• Log P: 4.0360394
• Molar Refractivity: 79.4866 cm^3
• Polarizability: 32.032013 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 °C