4-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid

C13H14ClN3O4 — CID 106258228

IUPAC4-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
SMILESCN1CCC(NC(=O)Nc2cc(Cl)ccc2C(=O)O)C1=O
InChIInChI=1S/C13H14ClN3O4/c1-17-5-4-9(11(17)18)15-13(21)16-10-6-7(14)2-3-8(10)12(19)20/h2-3,6,9H,4-5H2,1H3,(H,19,20)(H2,15,16,21)
InChIKeyQAMVLPKPRZIEMP-UHFFFAOYSA-N
MW311.73 g/mol
LogP1.39
Rot. Bonds3

About 4-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid

4-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid (PubChem CID 106258228) has the molecular formula C13H14ClN3O4 and a molecular weight of 311.73 g/mol. Its IUPAC name is 4-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
PubChem CID106258228
Molecular FormulaC13H14ClN3O4
Molecular Weight311.73 g/mol
Exact Mass311.07
IUPAC Name4-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
SMILESCN1CCC(NC(=O)Nc2cc(Cl)ccc2C(=O)O)C1=O
InChIInChI=1S/C13H14ClN3O4/c1-17-5-4-9(11(17)18)15-13(21)16-10-6-7(14)2-3-8(10)12(19)20/h2-3,6,9H,4-5H2,1H3,(H,19,20)(H2,15,16,21)
InChIKeyQAMVLPKPRZIEMP-UHFFFAOYSA-N
XLogP1.39
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 106258332
4-chloro-2-(cyclopropylcarbamoylamino)benzoic acid
CID 61187742
2-methyl-6-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 106258105
4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 106258149
1-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea
CID 124568534
1-[(1R)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea
CID 124568535
1-(2-chloro-4,6-dimethylphenyl)-3-(1-methyl-2-oxopyrrolidin-3-yl)urea
CID 72914943
4-amino-2-chloro-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide
CID 113266759
4-chloro-2-[[cyclopropyl(ethyl)carbamoyl]amino]benzoic acid
CID 61194119
5-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]pyridine-3-carboxylic acid
CID 106258258
4-chloro-2-[(2,3-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 62123101
1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 124606992

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid?
The IUPAC name of 4-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid (CID 106258228) is 4-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid?
The canonical SMILES for 4-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid is CN1CCC(NC(=O)Nc2cc(Cl)ccc2C(=O)O)C1=O.
What is the InChIKey of 4-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid?
The InChIKey is QAMVLPKPRZIEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O4/c1-17-5-4-9(11(17)18)15-13(21)16-10-6-7(14)2-3-8(10)12(19)20/h2-3,6,9H,4-5H2,1H3,(H,19,20)(H2,15,16,21).
What are the key properties of 4-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid?
4-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid has a molecular weight of 311.73 g/mol, XLogP of 1.39, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid is sourced from PubChem (CID 106258228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).