methyl 2-(2,6-difluorophenyl)-4-hydroxy-5-oxo-1,2-dihydropyrrole-3-carboxylate

C12H9F2NO4 — CID 162415682

IUPACmethyl 2-(2,6-difluorophenyl)-4-hydroxy-5-oxo-1,2-dihydropyrrole-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=O)NC1c1c(F)cccc1F
InChIInChI=1S/C12H9F2NO4/c1-19-12(18)8-9(15-11(17)10(8)16)7-5(13)3-2-4-6(7)14/h2-4,9,16H,1H3,(H,15,17)
InChIKeyROONPWPUPLMDLW-UHFFFAOYSA-N
MW269.20 g/mol
LogP1.12
Rot. Bonds2

About methyl 2-(2,6-difluorophenyl)-4-hydroxy-5-oxo-1,2-dihydropyrrole-3-carboxylate

methyl 2-(2,6-difluorophenyl)-4-hydroxy-5-oxo-1,2-dihydropyrrole-3-carboxylate (PubChem CID 162415682) has the molecular formula C12H9F2NO4 and a molecular weight of 269.20 g/mol. Its IUPAC name is methyl 2-(2,6-difluorophenyl)-4-hydroxy-5-oxo-1,2-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,6-difluorophenyl)-4-hydroxy-5-oxo-1,2-dihydropyrrole-3-carboxylate
PubChem CID162415682
Molecular FormulaC12H9F2NO4
Molecular Weight269.20 g/mol
Exact Mass269.05
IUPAC Namemethyl 2-(2,6-difluorophenyl)-4-hydroxy-5-oxo-1,2-dihydropyrrole-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=O)NC1c1c(F)cccc1F
InChIInChI=1S/C12H9F2NO4/c1-19-12(18)8-9(15-11(17)10(8)16)7-5(13)3-2-4-6(7)14/h2-4,9,16H,1H3,(H,15,17)
InChIKeyROONPWPUPLMDLW-UHFFFAOYSA-N
XLogP1.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.20
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-Acetyl-2-(3-fluoro-phenyl)-4-hydroxy-5-oxo-2,5-dihydro-pyrrol-1-yl]-propionic acid
CID 648150
3-[3-Acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]propanoic acid
CID 590803
3-Acetyl-2-(4-fluorophenyl)-4-hydroxy-1,2-dihydropyrrol-5-one
CID 2890548
3-Acetyl-2-(2-fluorophenyl)-4-hydroxy-1,2-dihydropyrrol-5-one
CID 540321
3-[3-acetyl-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]propanoic acid
CID 3140883
5-Phenyl-4-hydroxy-2-oxo-2,5-dihydro-1h-pyrrole-3-carboxylic acid methyl ester
CID 57820653
Methyl 2-benzyl-3-hydroxy-5-oxo-1,2-dihydropyrrole-4-carboxylate
CID 57820991
3-Methylbut-2-enyl 3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 5272861
3-(2,4-Difluorophenyl)-3-acetamidopropanoic acid
CID 54595119
methyl (3R)-3-acetamido-3-(4-fluorophenyl)propanoate
CID 12164815
Methyl 3-acetamido-3-(4-fluorophenyl)propanoate
CID 47364496
methyl 1-benzyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 54736168

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,6-difluorophenyl)-4-hydroxy-5-oxo-1,2-dihydropyrrole-3-carboxylate?
The IUPAC name of methyl 2-(2,6-difluorophenyl)-4-hydroxy-5-oxo-1,2-dihydropyrrole-3-carboxylate (CID 162415682) is methyl 2-(2,6-difluorophenyl)-4-hydroxy-5-oxo-1,2-dihydropyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-(2,6-difluorophenyl)-4-hydroxy-5-oxo-1,2-dihydropyrrole-3-carboxylate?
The canonical SMILES for methyl 2-(2,6-difluorophenyl)-4-hydroxy-5-oxo-1,2-dihydropyrrole-3-carboxylate is COC(=O)C1=C(O)C(=O)NC1c1c(F)cccc1F.
What is the InChIKey of methyl 2-(2,6-difluorophenyl)-4-hydroxy-5-oxo-1,2-dihydropyrrole-3-carboxylate?
The InChIKey is ROONPWPUPLMDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO4/c1-19-12(18)8-9(15-11(17)10(8)16)7-5(13)3-2-4-6(7)14/h2-4,9,16H,1H3,(H,15,17).
What are the key properties of methyl 2-(2,6-difluorophenyl)-4-hydroxy-5-oxo-1,2-dihydropyrrole-3-carboxylate?
methyl 2-(2,6-difluorophenyl)-4-hydroxy-5-oxo-1,2-dihydropyrrole-3-carboxylate has a molecular weight of 269.20 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,6-difluorophenyl)-4-hydroxy-5-oxo-1,2-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 162415682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).