5-nitro-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzaldehyde

• ChemBase ID: 209930
• Molecular Formular: C18H17N3O4
• Molecular Mass: 339.34528
• Monoisotopic Mass: 339.12190604
• SMILES: n12c([C@@H]3CN(c4c(cc([N+](=O)[O-])cc4)C=O)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=Cc1cc(ccc1N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)[N+](=O)[O-]
• InChI: InChI=1S/C18H17N3O4/c22-11-14-7-15(21(24)25)4-5-16(14)19-8-12-6-13(10-19)17-2-1-3-18(23)20(17)9-12/h1-5,7,11-13H,6,8-10H2
• InChIKey: YOBXLVCZRDTZTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]benzaldehyde
• IUPAC Traditional name: 5-nitro-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]benzaldehyde

Database IDs

• PubChem SID: 164265840
• PubChem CID: 16403031

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6468009
• LogD (pH = 7.4): 1.6468011
• Log P: 1.6468011
• Molar Refractivity: 96.6302 cm^3
• Polarizability: 34.065018 Å^3
• Polar Surface Area: 86.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds