methyl 4-hydroxy-4-(3-nitrophenyl)-2-oxobut-3-enoate

• ChemBase ID: 73545
• Molecular Formular: C11H9NO6
• Molecular Mass: 251.19226
• Monoisotopic Mass: 251.04298701
• SMILES: [N+](=O)(c1cc(ccc1)/C(=C/C(=O)C(=O)OC)/O)[O-]
• Canonical SMILES: COC(=O)C(=O)/C=C(/c1cccc(c1)[N+](=O)[O-])\O
• InChI: InChI=1S/C11H9NO6/c1-18-11(15)10(14)6-9(13)7-3-2-4-8(5-7)12(16)17/h2-6,13H,1H3
• InChIKey: NCGPYGZQDNIHJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-4-(3-nitrophenyl)-2-oxobut-3-enoate
• IUPAC Traditional name: methyl 4-hydroxy-4-(3-nitrophenyl)-2-oxobut-3-enoate
• Synonyms: Methyl 4-hydroxy-4-(3-nitrophenyl)-2-oxobut-3-enoate

Database IDs

• CAS Number: 151646-59-2
• MDL Number: MFCD06245421
• PubChem SID: 162038464
• PubChem CID: 5708335

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 6.2493205
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9199007
• LogD (pH = 7.4): 0.819635
• Log P: 1.9909706
• Molar Refractivity: 62.392 cm^3
• Polarizability: 22.831951 Å^3
• Polar Surface Area: 109.42 Å^2

PROPERTIES

Safety Information

• Storage Warning: Irritant