2,4,5-triazatetracyclo[7.3.1.17,11.02,6]tetradec-5-en-3-one

• ChemBase ID: 71998
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: C1C2CC3CC1CC(C2)c1n[nH]c(=O)n31
• Canonical SMILES: O=c1[nH]nc2n1C1CC3CC2CC(C1)C3
• InChI: InChI=1S/C11H15N3O/c15-11-13-12-10-8-2-6-1-7(3-8)5-9(4-6)14(10)11/h6-9H,1-5H2,(H,13,15)
• InChIKey: NHMIFNRPUAJXFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-triazatetracyclo[7.3.1.1^7,^11.0^2,^6]tetradec-5-en-3-one
• IUPAC Traditional name: 2,4,5-triazatetracyclo[7.3.1.1^7,^11.0^2,^6]tetradec-5-en-3-one
• Synonyms: 2,5,6,7,8,9,10,11-Octahydro-3H-5,9:7,11-dimethano-[1,2,4]triazolo[4,3-a]azonin-3-one

Database IDs

• PubChem SID: 162103851
• PubChem CID: 14256478

CALCULATED PROPERTIES

• Acid pKa: 10.501787
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4640554
• LogD (pH = 7.4): 1.4637418
• Log P: 1.4640594
• Molar Refractivity: 54.5687 cm^3
• Polarizability: 21.172977 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT