1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid

C13H14N2O5 — CID 103144824

IUPAC1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cc([N+](=O)[O-])c(C)cc1N1CC(C(=O)O)CC1=O
InChIInChI=1S/C13H14N2O5/c1-7-4-11(15(19)20)8(2)3-10(7)14-6-9(13(17)18)5-12(14)16/h3-4,9H,5-6H2,1-2H3,(H,17,18)
InChIKeyVJGNPGQXLMEQII-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.65
Rot. Bonds3

About 1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid

1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 103144824) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID103144824
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cc([N+](=O)[O-])c(C)cc1N1CC(C(=O)O)CC1=O
InChIInChI=1S/C13H14N2O5/c1-7-4-11(15(19)20)8(2)3-10(7)14-6-9(13(17)18)5-12(14)16/h3-4,9H,5-6H2,1-2H3,(H,17,18)
InChIKeyVJGNPGQXLMEQII-UHFFFAOYSA-N
XLogP1.65
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid 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

S-[1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705727
4-(aminomethyl)-1-(2,5-dimethyl-4-nitrophenyl)pyrrolidin-2-one
CID 168659978
(3R)-1-(2-hydroxy-3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 95362044
1-(4-methoxy-2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 82501256
1-(3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691184
4-(azidomethyl)-1-(2,5-dimethyl-4-nitrophenyl)pyrrolidin-2-one
CID 168656910
(3S)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 25470839
(3S)-1-(4-carboxy-2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076055
1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691750
1-(2-methyl-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691075
(3R)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 94076167
1-(2-bromo-6-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691182

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 103144824) is 1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid is Cc1cc([N+](=O)[O-])c(C)cc1N1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is VJGNPGQXLMEQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-7-4-11(15(19)20)8(2)3-10(7)14-6-9(13(17)18)5-12(14)16/h3-4,9H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 278.26 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 103144824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).