2-chloro-6-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid

C13H14ClN3O4 — CID 64694948

IUPAC2-chloro-6-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
SMILESCN1CCN(C(=O)Nc2cccc(Cl)c2C(=O)O)CC1=O
InChIInChI=1S/C13H14ClN3O4/c1-16-5-6-17(7-10(16)18)13(21)15-9-4-2-3-8(14)11(9)12(19)20/h2-4H,5-7H2,1H3,(H,15,21)(H,19,20)
InChIKeyFFEWXWIKBAQTLZ-UHFFFAOYSA-N
MW311.73 g/mol
LogP1.34
Rot. Bonds2

About 2-chloro-6-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid

2-chloro-6-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid (PubChem CID 64694948) has the molecular formula C13H14ClN3O4 and a molecular weight of 311.73 g/mol. Its IUPAC name is 2-chloro-6-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-6-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
PubChem CID64694948
Molecular FormulaC13H14ClN3O4
Molecular Weight311.73 g/mol
Exact Mass311.07
IUPAC Name2-chloro-6-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
SMILESCN1CCN(C(=O)Nc2cccc(Cl)c2C(=O)O)CC1=O
InChIInChI=1S/C13H14ClN3O4/c1-16-5-6-17(7-10(16)18)13(21)15-9-4-2-3-8(14)11(9)12(19)20/h2-4H,5-7H2,1H3,(H,15,21)(H,19,20)
InChIKeyFFEWXWIKBAQTLZ-UHFFFAOYSA-N
XLogP1.34
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-(piperidine-1-carbonylamino)benzoic acid
CID 63722614
2-chloro-4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 64694531
4-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 64695553
2-chloro-6-[(2-methylsulfanylacetyl)amino]benzoic acid
CID 63724953
2-chloro-6-[(1-methyl-2-oxopyridine-4-carbonyl)amino]benzoic acid
CID 63722587
2-bromo-5-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 115296951
2-chloro-6-[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]benzoic acid
CID 63723093
N-(2,6-dichlorophenyl)-4-methylpiperazine-1-carboxamide
CID 108988464
2-chloro-6-(prop-2-enoylamino)benzoic acid
CID 63723930
2-chloro-6-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoic acid
CID 66128180
5-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]pyridine-3-carboxylic acid
CID 64694947
4-(2-chloro-3-methylbenzoyl)-1-methylpiperazin-2-one
CID 25269445

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid?
The IUPAC name of 2-chloro-6-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid (CID 64694948) is 2-chloro-6-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-6-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-chloro-6-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid is CN1CCN(C(=O)Nc2cccc(Cl)c2C(=O)O)CC1=O.
What is the InChIKey of 2-chloro-6-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid?
The InChIKey is FFEWXWIKBAQTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O4/c1-16-5-6-17(7-10(16)18)13(21)15-9-4-2-3-8(14)11(9)12(19)20/h2-4H,5-7H2,1H3,(H,15,21)(H,19,20).
What are the key properties of 2-chloro-6-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid?
2-chloro-6-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid has a molecular weight of 311.73 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 64694948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).