4-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzoic acid

C11H8N2O6 — CID 60702078

IUPAC4-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(N2C(=O)CCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8N2O6/c14-9-3-4-10(15)12(9)7-2-1-6(11(16)17)5-8(7)13(18)19/h1-2,5H,3-4H2,(H,16,17)
InChIKeyLJVDQTJIIKNHEW-UHFFFAOYSA-N
MW264.19 g/mol
LogP0.95
Rot. Bonds3

About 4-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzoic acid

4-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzoic acid (PubChem CID 60702078) has the molecular formula C11H8N2O6 and a molecular weight of 264.19 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzoic acid
PubChem CID60702078
Molecular FormulaC11H8N2O6
Molecular Weight264.19 g/mol
Exact Mass264.04
IUPAC Name4-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(N2C(=O)CCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8N2O6/c14-9-3-4-10(15)12(9)7-2-1-6(11(16)17)5-8(7)13(18)19/h1-2,5H,3-4H2,(H,16,17)
InChIKeyLJVDQTJIIKNHEW-UHFFFAOYSA-N
XLogP0.95
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.19
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzoic 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

2-(4-chloro-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 23800567
3-(2,5-dioxopyrrolidin-1-yl)-4-fluorobenzoic acid
CID 60828364
4-(2-methyl-3-oxopiperazin-1-yl)-3-nitrobenzoic acid
CID 63607146
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-nitrobenzoic acid
CID 65320781
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid
CID 106836203
4-(4,5-dimethylimidazol-1-yl)-3-nitrobenzoic acid
CID 55210885
4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrobenzoic acid
CID 102958681
4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzoic acid
CID 114410201
3-nitro-4-(sulfomethyl)benzoic acid
CID 150507299
4-(4-benzylpiperidin-1-yl)-3-nitrobenzoic acid
CID 23826216
4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 64597940

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzoic acid?
The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzoic acid (CID 60702078) is 4-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzoic acid?
The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzoic acid is O=C(O)c1ccc(N2C(=O)CCC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzoic acid?
The InChIKey is LJVDQTJIIKNHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O6/c14-9-3-4-10(15)12(9)7-2-1-6(11(16)17)5-8(7)13(18)19/h1-2,5H,3-4H2,(H,16,17).
What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzoic acid?
4-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzoic acid has a molecular weight of 264.19 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzoic acid is sourced from PubChem (CID 60702078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).