1-(3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid

C12H12N2O5 — CID 168691184

IUPAC1-(3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cc(N2CC(C(=O)O)CC2=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O5/c1-7-2-9(5-10(3-7)14(18)19)13-6-8(12(16)17)4-11(13)15/h2-3,5,8H,4,6H2,1H3,(H,16,17)
InChIKeyAFPKDWWBROLXHZ-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.34
Rot. Bonds3

About 1-(3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid

1-(3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168691184) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 1-(3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168691184
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name1-(3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cc(N2CC(C(=O)O)CC2=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O5/c1-7-2-9(5-10(3-7)14(18)19)13-6-8(12(16)17)4-11(13)15/h2-3,5,8H,4,6H2,1H3,(H,16,17)
InChIKeyAFPKDWWBROLXHZ-UHFFFAOYSA-N
XLogP1.34
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.34
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'}

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Related Compounds

(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7144527
(3R)-1-(2-hydroxy-3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 95362044
1-(2-bromo-6-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691182
1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 103144824
1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50874050
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 50880512
(3S)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94068718
(3R)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 6926305
1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691750
3-nitro-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168710412
1-(2-carboxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691696

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 168691184) is 1-(3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid is Cc1cc(N2CC(C(=O)O)CC2=O)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is AFPKDWWBROLXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-7-2-9(5-10(3-7)14(18)19)13-6-8(12(16)17)4-11(13)15/h2-3,5,8H,4,6H2,1H3,(H,16,17).
What are the key properties of 1-(3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 264.24 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168691184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).