10,12,12-trimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione

• ChemBase ID: 61160
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: n12c3c(oc(=O)c1=O)cccc3C(CC2(C)C)C
• Canonical SMILES: CC1CC(C)(C)n2c3c1cccc3oc(=O)c2=O
• InChI: InChI=1S/C14H15NO3/c1-8-7-14(2,3)15-11-9(8)5-4-6-10(11)18-13(17)12(15)16/h4-6,8H,7H2,1-3H3
• InChIKey: UIUDXVUSSXRFIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,12,12-trimethyl-4-oxa-1-azatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-triene-2,3-dione; 10,12,12-trimethyl-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-triene-2,3-dione
• IUPAC Traditional name: 10,12,12-trimethyl-4-oxa-1-azatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-triene-2,3-dione; 10,12,12-trimethyl-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-triene-2,3-dione
• Synonyms: 5,5,7-Trimethyl-6,7-dihydro-5H-[1,4]oxazino-[2,3,4-ij]quinoline-2,3-dione

Database IDs

• MDL Number: MFCD13815299
• PubChem SID: 162026901
• PubChem CID: 42649031

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1505177
• LogD (pH = 7.4): 2.1505177
• Log P: 2.1505177
• Molar Refractivity: 65.8367 cm^3
• Polarizability: 25.552248 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds