1-(3-bromo-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid

C11H9BrN2O5 — CID 168691717

IUPAC1-(3-bromo-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2ccc([N+](=O)[O-])c(Br)c2)C1
InChIInChI=1S/C11H9BrN2O5/c12-8-4-7(1-2-9(8)14(18)19)13-5-6(11(16)17)3-10(13)15/h1-2,4,6H,3,5H2,(H,16,17)
InChIKeyGSYGFBQQNNQWLS-UHFFFAOYSA-N
MW329.11 g/mol
LogP1.79
Rot. Bonds3

About 1-(3-bromo-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid

1-(3-bromo-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168691717) has the molecular formula C11H9BrN2O5 and a molecular weight of 329.11 g/mol. Its IUPAC name is 1-(3-bromo-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168691717
Molecular FormulaC11H9BrN2O5
Molecular Weight329.11 g/mol
Exact Mass327.97
IUPAC Name1-(3-bromo-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2ccc([N+](=O)[O-])c(Br)c2)C1
InChIInChI=1S/C11H9BrN2O5/c12-8-4-7(1-2-9(8)14(18)19)13-5-6(11(16)17)3-10(13)15/h1-2,4,6H,3,5H2,(H,16,17)
InChIKeyGSYGFBQQNNQWLS-UHFFFAOYSA-N
XLogP1.79
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.11
LogP ≤ 51.79
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-(3-bromo-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

1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691750
(3S)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 25470839
(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7144527
1-(2-bromo-4-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691635
1-(4-bromo-3-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 79767866
1-(3-bromo-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690766
(3R)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 94076167
1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697806
(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378519
4-(bromomethyl)-1-(4-bromo-3-nitrophenyl)pyrrolidin-2-one
CID 168505528
(3S)-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2304169
methyl 1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694693

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-bromo-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 168691717) is 1-(3-bromo-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-bromo-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(c2ccc([N+](=O)[O-])c(Br)c2)C1.
What is the InChIKey of 1-(3-bromo-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is GSYGFBQQNNQWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O5/c12-8-4-7(1-2-9(8)14(18)19)13-5-6(11(16)17)3-10(13)15/h1-2,4,6H,3,5H2,(H,16,17).
What are the key properties of 1-(3-bromo-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(3-bromo-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 329.11 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168691717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).