2-chloro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid

C12H13ClN2O3 — CID 114064213

IUPAC2-chloro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid
SMILESCC1C(=O)NCCN1c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H13ClN2O3/c1-7-11(16)14-4-5-15(7)8-2-3-9(12(17)18)10(13)6-8/h2-3,6-7H,4-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyPUAPNIKHZKVWLJ-UHFFFAOYSA-N
MW268.70 g/mol
LogP1.36
Rot. Bonds2

About 2-chloro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid

2-chloro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid (PubChem CID 114064213) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 2-chloro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid
PubChem CID114064213
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name2-chloro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid
SMILESCC1C(=O)NCCN1c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H13ClN2O3/c1-7-11(16)14-4-5-15(7)8-2-3-9(12(17)18)10(13)6-8/h2-3,6-7H,4-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyPUAPNIKHZKVWLJ-UHFFFAOYSA-N
XLogP1.36
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-(2-methyl-3-oxopiperazin-1-yl)benzoic acid
CID 114845046
2-chloro-4-(2-methylpiperazin-1-yl)benzoic acid
CID 76853894
4-(4-acetylphenyl)-3-methylpiperazin-2-one
CID 55216694
3-[4-(2-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
CID 77000657
2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzoic acid
CID 62946232
2-chloro-4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]benzoic acid
CID 99909309
4-[4-[(1R)-1-hydroxyethyl]phenyl]-3-methylpiperazin-2-one
CID 55216894
4-(6-acetyl-3-pyridinyl)-3-methylpiperazin-2-one
CID 83118479
4-(4-chloro-2-methylbenzoyl)-3-methylpiperazin-2-one
CID 103779351
5-bromo-2-(2-methyl-3-oxopiperazin-1-yl)pyridine-3-carboxylic acid
CID 63606105
4-[4-(1-hydroxypropyl)phenyl]-3-methylpiperazin-2-one
CID 114066855
4-[3-(aminomethyl)phenyl]-3-methylpiperazin-2-one
CID 102813996

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid?
The IUPAC name of 2-chloro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid (CID 114064213) is 2-chloro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid.
What is the SMILES notation for 2-chloro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid?
The canonical SMILES for 2-chloro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid is CC1C(=O)NCCN1c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid?
The InChIKey is PUAPNIKHZKVWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-7-11(16)14-4-5-15(7)8-2-3-9(12(17)18)10(13)6-8/h2-3,6-7H,4-5H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-chloro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid?
2-chloro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid has a molecular weight of 268.70 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid is sourced from PubChem (CID 114064213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).