methyl 1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

C12H12N2O6 — CID 168694693

IUPACmethyl 1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ccc(O)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H12N2O6/c1-20-12(17)7-4-11(16)13(6-7)8-2-3-10(15)9(5-8)14(18)19/h2-3,5,7,15H,4,6H2,1H3
InChIKeyAWOWCEPCCSKCOY-UHFFFAOYSA-N
MW280.24 g/mol
LogP0.83
Rot. Bonds3

About methyl 1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168694693) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is methyl 1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168694693
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Namemethyl 1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ccc(O)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H12N2O6/c1-20-12(17)7-4-11(16)13(6-7)8-2-3-10(15)9(5-8)14(18)19/h2-3,5,7,15H,4,6H2,1H3
InChIKeyAWOWCEPCCSKCOY-UHFFFAOYSA-N
XLogP0.83
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 ≤ 50.83
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'}

Analyze methyl 1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691750
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
ethyl (3R)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075954
methyl 1-(5-methyl-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693696
methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 804856
methyl 1-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694834
4-(bromomethyl)-1-(4-hydroxy-3-nitrophenyl)pyrrolidin-2-one
CID 168505534
methyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate;thionyl dichloride
CID 162016145
(3R)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 94076167
[1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677044
methyl 6-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5-nitropyridine-3-carboxylate
CID 168693362
methyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 758329

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (CID 168694693) is methyl 1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2ccc(O)c([N+](=O)[O-])c2)C1.
What is the InChIKey of methyl 1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is AWOWCEPCCSKCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6/c1-20-12(17)7-4-11(16)13(6-7)8-2-3-10(15)9(5-8)14(18)19/h2-3,5,7,15H,4,6H2,1H3.
What are the key properties of methyl 1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 280.24 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168694693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).