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

• ChemBase ID: 188597
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: n12c([C@@H]3CN(N=O)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=NN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C11H13N3O2/c15-11-3-1-2-10-9-4-8(6-14(10)11)5-13(7-9)12-16/h1-3,8-9H,4-7H2/t8-,9-/m0/s1
• InChIKey: VIMLBVWHEGYDNW-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244507
• PubChem CID: 7387909

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.048812225
• LogD (pH = 7.4): -0.04836702
• Log P: -0.048361313
• Molar Refractivity: 62.2854 cm^3
• Polarizability: 22.037186 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds