13-chloro-11-oxa-1,8-diazatricyclo[7.5.0.0^{2,7}]tetradeca-2,4,6,8-tetraene

• ChemBase ID: 13593
• Molecular Formular: C11H11ClN2O
• Molecular Mass: 222.67084
• Monoisotopic Mass: 222.05599066
• SMILES: c1ccc2c(c1)nc1n2CC(COC1)Cl
• Canonical SMILES: ClC1COCc2n(C1)c1ccccc1n2
• InChI: InChI=1S/C11H11ClN2O/c12-8-5-14-10-4-2-1-3-9(10)13-11(14)7-15-6-8/h1-4,8H,5-7H2
• InChIKey: HCOJFMIBZNCVOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-chloro-11-oxa-1,8-diazatricyclo[7.5.0.0^{2,7}]tetradeca-2,4,6,8-tetraene; 13-chloro-11-oxa-1,8-diazatricyclo[7.5.0.0^2,^7]tetradeca-2,4,6,8-tetraene
• IUPAC Traditional name: 13-chloro-11-oxa-1,8-diazatricyclo[7.5.0.0^{2,7}]tetradeca-2,4,6,8-tetraene; 13-chloro-11-oxa-1,8-diazatricyclo[7.5.0.0^2,^7]tetradeca-2,4,6,8-tetraene
• Synonyms: 6-Chloro-6,7-dihydro-5H,9H-8-oxa-4b,10-diaza-benzo[a]azulene; 4-chloro-1,3,4,5-tetrahydrobenzo[4,5]imidazo[2,1-c][1,4]oxazepine

Database IDs

• MDL Number: MFCD03672928
• PubChem SID: 160976900
• PubChem CID: 3154452

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.93638
• LogD (pH = 7.4): 1.9842072
• Log P: 1.9848552
• Molar Refractivity: 57.8038 cm^3
• Polarizability: 23.704113 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false