methyl 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-nitrobenzoate

C12H12N2O6 — CID 168702197

IUPACmethyl 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1N1CC(O)CC1=O
InChIInChI=1S/C12H12N2O6/c1-20-12(17)9-3-2-7(14(18)19)4-10(9)13-6-8(15)5-11(13)16/h2-4,8,15H,5-6H2,1H3
InChIKeyLGAYSGGKKKNWHP-UHFFFAOYSA-N
MW280.24 g/mol
LogP0.48
Rot. Bonds3

About methyl 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-nitrobenzoate

methyl 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-nitrobenzoate (PubChem CID 168702197) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is methyl 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-nitrobenzoate
PubChem CID168702197
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Namemethyl 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1N1CC(O)CC1=O
InChIInChI=1S/C12H12N2O6/c1-20-12(17)9-3-2-7(14(18)19)4-10(9)13-6-8(15)5-11(13)16/h2-4,8,15H,5-6H2,1H3
InChIKeyLGAYSGGKKKNWHP-UHFFFAOYSA-N
XLogP0.48
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-nitrobenzoate
CID 168705124
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-nitrobenzoate
CID 168659494
1-(2-amino-5-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 168703542
methyl 4-fluoro-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702189
1-(2-ethyl-5-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 168702065
1-(2-methoxycarbonyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690744
4-hydroxy-1-(2-hydroxy-4-nitrophenyl)pyrrolidin-2-one
CID 168703544
methyl 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-nitrobenzoate
CID 6595687
methyl 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-nitrobenzoate
CID 50904632
1-(2-carboxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691696
methyl 2-hydroxy-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702194
methyl 3-cyano-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702170

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-nitrobenzoate?
The IUPAC name of methyl 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-nitrobenzoate (CID 168702197) is methyl 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-nitrobenzoate.
What is the SMILES notation for methyl 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-nitrobenzoate?
The canonical SMILES for methyl 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])cc1N1CC(O)CC1=O.
What is the InChIKey of methyl 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-nitrobenzoate?
The InChIKey is LGAYSGGKKKNWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6/c1-20-12(17)9-3-2-7(14(18)19)4-10(9)13-6-8(15)5-11(13)16/h2-4,8,15H,5-6H2,1H3.
What are the key properties of methyl 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-nitrobenzoate?
methyl 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-nitrobenzoate has a molecular weight of 280.24 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-nitrobenzoate is sourced from PubChem (CID 168702197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).