3-(4-aminophenyl)-10-nitro-3-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione

• ChemBase ID: 233490
• Molecular Formular: C18H11N3O4
• Molecular Mass: 333.29764
• Monoisotopic Mass: 333.07495585
• SMILES: n1(c(=O)c2c3c(c1=O)cccc3c([N+](=O)[O-])cc2)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)n1c(=O)c2cccc3c2c(c1=O)ccc3[N+](=O)[O-]
• InChI: InChI=1S/C18H11N3O4/c19-10-4-6-11(7-5-10)20-17(22)13-3-1-2-12-15(21(24)25)9-8-14(16(12)13)18(20)23/h1-9H,19H2
• InChIKey: CDTNMMUXRATBRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminophenyl)-10-nitro-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• IUPAC Traditional name: 3-(4-aminophenyl)-10-nitro-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• Synonyms: 2-(4-aminophenyl)-6-nitro-1H-benzo[de]isoquinoline-1,3(2H)-dione

Database IDs

• CAS Number: 57037-95-3
• MDL Number: MFCD03950769
• PubChem SID: 164289400
• PubChem CID: 2396436

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6740723
• LogD (pH = 7.4): 2.6755733
• Log P: 2.6755927
• Molar Refractivity: 92.4644 cm^3
• Polarizability: 34.610542 Å^3
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.204

Product Information

• Purity: 95%