(3E)-7-bromo-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 71124
• Molecular Formular: C17H13BrN2O3
• Molecular Mass: 373.20072
• Monoisotopic Mass: 372.01095429
• SMILES: [nH]1c(=O)/c(=C\C(=O)c2ccc(cc2)OC)/[nH]c2ccc(cc12)Br
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=c\1/[nH]c2ccc(cc2[nH]c1=O)Br
• InChI: InChI=1S/C17H13BrN2O3/c1-23-12-5-2-10(3-6-12)16(21)9-15-17(22)20-14-8-11(18)4-7-13(14)19-15/h2-9,19H,1H3,(H,20,22)/b15-9+
• InChIKey: QIMHVCCUWSVKKW-OQLLNIDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-7-bromo-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: (3E)-7-bromo-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1,4-dihydroquinoxalin-2-one
• Synonyms: 7-Bromo-3-[2-(4-methoxy-phenyl)-2-oxo-ethylidene]-3,4-dihydro-1H-quinoxalin-2-one

Database IDs

• PubChem SID: 162103572
• PubChem CID: 71299867

CALCULATED PROPERTIES

• Acid pKa: 10.777422
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7011042
• LogD (pH = 7.4): 2.7009335
• Log P: 2.7011063
• Molar Refractivity: 94.6873 cm^3
• Polarizability: 34.023598 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false