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

C12H13ClN2O3 — CID 114845046

IUPAC4-chloro-2-(2-methyl-3-oxopiperazin-1-yl)benzoic acid
SMILESCC1C(=O)NCCN1c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C12H13ClN2O3/c1-7-11(16)14-4-5-15(7)10-6-8(13)2-3-9(10)12(17)18/h2-3,6-7H,4-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyZTLOIPIIZFJNCT-UHFFFAOYSA-N
MW268.70 g/mol
LogP1.36
Rot. Bonds2

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

4-chloro-2-(2-methyl-3-oxopiperazin-1-yl)benzoic acid (PubChem CID 114845046) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 4-chloro-2-(2-methyl-3-oxopiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(2-methyl-3-oxopiperazin-1-yl)benzoic acid
PubChem CID114845046
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name4-chloro-2-(2-methyl-3-oxopiperazin-1-yl)benzoic acid
SMILESCC1C(=O)NCCN1c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C12H13ClN2O3/c1-7-11(16)14-4-5-15(7)10-6-8(13)2-3-9(10)12(17)18/h2-3,6-7H,4-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyZTLOIPIIZFJNCT-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-methyl-3-oxopiperazin-1-yl)benzoic acid?
The IUPAC name of 4-chloro-2-(2-methyl-3-oxopiperazin-1-yl)benzoic acid (CID 114845046) is 4-chloro-2-(2-methyl-3-oxopiperazin-1-yl)benzoic acid.
What is the SMILES notation for 4-chloro-2-(2-methyl-3-oxopiperazin-1-yl)benzoic acid?
The canonical SMILES for 4-chloro-2-(2-methyl-3-oxopiperazin-1-yl)benzoic acid is CC1C(=O)NCCN1c1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-(2-methyl-3-oxopiperazin-1-yl)benzoic acid?
The InChIKey is ZTLOIPIIZFJNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-7-11(16)14-4-5-15(7)10-6-8(13)2-3-9(10)12(17)18/h2-3,6-7H,4-5H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 4-chloro-2-(2-methyl-3-oxopiperazin-1-yl)benzoic acid?
4-chloro-2-(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 4-chloro-2-(2-methyl-3-oxopiperazin-1-yl)benzoic acid is sourced from PubChem (CID 114845046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).