methyl 2-[(2E)-3-oxo-1,2,3,4-tetrahydroquinoxalin-2-ylidene]acetate

• ChemBase ID: 60702
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c\1(=C/C(=O)OC)/c(=O)[nH]c2c([nH]1)cccc2
• Canonical SMILES: COC(=O)/C=c\1/[nH]c2ccccc2[nH]c1=O
• InChI: InChI=1S/C11H10N2O3/c1-16-10(14)6-9-11(15)13-8-5-3-2-4-7(8)12-9/h2-6,12H,1H3,(H,13,15)/b9-6+
• InChIKey: JHBSHCXBAZNMSM-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2E)-3-oxo-1,2,3,4-tetrahydroquinoxalin-2-ylidene]acetate
• IUPAC Traditional name: methyl 2-[(2E)-3-oxo-1,4-dihydroquinoxalin-2-ylidene]acetate
• Synonyms: Methyl (2E)-(3-oxo-3,4-dihydroquinoxalin-2(1H)-ylidene)acetate

Database IDs

• MDL Number: MFCD00717220
• PubChem SID: 162026443
• PubChem CID: 5391228

CALCULATED PROPERTIES

• Acid pKa: 10.642266
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7150104
• LogD (pH = 7.4): 0.71477723
• Log P: 0.7150134
• Molar Refractivity: 61.5533 cm^3
• Polarizability: 21.699034 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false