3-[(9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanenitrile

• ChemBase ID: 186166
• Molecular Formular: C14H17N3O
• Molecular Mass: 243.30428
• Monoisotopic Mass: 243.13716218
• SMILES: n12c(C3CN(C[C@H](C2)C3)CCC#N)cccc1=O
• Canonical SMILES: N#CCCN1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C14H17N3O/c15-5-2-6-16-8-11-7-12(10-16)13-3-1-4-14(18)17(13)9-11/h1,3-4,11-12H,2,6-10H2
• InChIKey: ACXNYGJPWCYWMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]propanenitrile
• IUPAC Traditional name: 3-[(9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]propanenitrile

Database IDs

• PubChem SID: 164242076
• PubChem CID: 16396494

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2754675
• LogD (pH = 7.4): -0.19077575
• Log P: -0.12386076
• Molar Refractivity: 71.9863 cm^3
• Polarizability: 26.424093 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds