4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzoic acid

C12H12N2O4 — CID 23009320

IUPAC4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzoic acid
SMILESCN1C(=O)CC(Nc2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C12H12N2O4/c1-14-10(15)6-9(11(14)16)13-8-4-2-7(3-5-8)12(17)18/h2-5,9,13H,6H2,1H3,(H,17,18)
InChIKeyKCVADUUJRLVYAG-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.55
Rot. Bonds3

About 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzoic acid

4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzoic acid (PubChem CID 23009320) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzoic acid
PubChem CID23009320
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzoic acid
SMILESCN1C(=O)CC(Nc2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C12H12N2O4/c1-14-10(15)6-9(11(14)16)13-8-4-2-7(3-5-8)12(17)18/h2-5,9,13H,6H2,1H3,(H,17,18)
InChIKeyKCVADUUJRLVYAG-UHFFFAOYSA-N
XLogP0.55
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

p-Acetamidobenzoic acid
CID 19266
Deanol Acetamidobenzoate
CID 19265
4-(Methylamino)benzoic acid
CID 66345
4-(2,5-Dioxopyrrolidin-1-yl)benzoic acid
CID 351361
4-(2-Oxopyrrolidin-1-yl)benzoic acid
CID 773130
4-(Butylamino)benzoic acid
CID 95946
1-[4-Carboxy-2-(3-Pentylamino)Phenyl]-5,5'-Di(Hydroxymethyl)Pyrrolidin-2-One
CID 444508
1,2,3,4-Tetrahydro-1-methyl-3-oxo-6-quinoxalinecarboxylic acid
CID 4054533
4-[(Carboxymethyl)amino]benzoic acid
CID 225483
4-(Allylamino)benzoic acid
CID 283473
4-(Ethylamino)benzoic acid
CID 2775249
4-[(2R)-2-(Aminomethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-YL]-3-[(1-ethylpropyl)amino]benzoic acid
CID 449034

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzoic acid?
The IUPAC name of 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzoic acid (CID 23009320) is 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzoic acid?
The canonical SMILES for 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzoic acid is CN1C(=O)CC(Nc2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzoic acid?
The InChIKey is KCVADUUJRLVYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-14-10(15)6-9(11(14)16)13-8-4-2-7(3-5-8)12(17)18/h2-5,9,13H,6H2,1H3,(H,17,18).
What are the key properties of 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzoic acid?
4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzoic acid has a molecular weight of 248.24 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]benzoic acid is sourced from PubChem (CID 23009320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).