12-(2-bromophenoxy)-14-nitro-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

• ChemBase ID: 76805
• Molecular Formular: C19H11BrN2O5
• Molecular Mass: 427.20504
• Monoisotopic Mass: 425.98513346
• SMILES: [N+](=O)(c1cc2c(c(c1)Oc1ccccc1Br)C(=O)Nc1c(cccc1)O2)[O-]
• Canonical SMILES: O=C1Nc2ccccc2Oc2c1c(Oc1ccccc1Br)cc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C19H11BrN2O5/c20-12-5-1-3-7-14(12)26-16-9-11(22(24)25)10-17-18(16)19(23)21-13-6-2-4-8-15(13)27-17/h1-10H,(H,21,23)
• InChIKey: MLKPLRSMARRAMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-(2-bromophenoxy)-14-nitro-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• IUPAC Traditional name: 12-(2-bromophenoxy)-14-nitro-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• Synonyms: 1-(2-Bromophenoxy)-3-nitrodibenzo[b,f][1,4]oxazepin-11(10H)-one

Database IDs

• MDL Number: MFCD03017712
• PubChem SID: 162041707
• PubChem CID: 1384065

CALCULATED PROPERTIES

• Acid pKa: 9.088814
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.80109
• LogD (pH = 7.4): 4.792837
• Log P: 4.801196
• Molar Refractivity: 102.9626 cm^3
• Polarizability: 38.01329 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant