(1S,9R)-11-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 186019
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: n12c([C@@H]3CN([N+](=O)[O-])C[C@H](C2)C3)cccc1=O
• Canonical SMILES: [O-][N+](=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C11H13N3O3/c15-11-3-1-2-10-9-4-8(6-13(10)11)5-12(7-9)14(16)17/h1-3,8-9H,4-7H2
• InChIKey: BBPJTVIGLZZYBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241929
• PubChem CID: 16396444

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.18608521
• LogD (pH = 7.4): -0.1860852
• Log P: -0.1860852
• Molar Refractivity: 64.0367 cm^3
• Polarizability: 22.57465 Å^3
• Polar Surface Area: 69.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds