1-(5-chloro-2-methylphenyl)piperazine-2-carboxylic acid

C12H15ClN2O2 — CID 83488497

IUPAC1-(5-chloro-2-methylphenyl)piperazine-2-carboxylic acid
SMILESCc1ccc(Cl)cc1N1CCNCC1C(=O)O
InChIInChI=1S/C12H15ClN2O2/c1-8-2-3-9(13)6-10(8)15-5-4-14-7-11(15)12(16)17/h2-3,6,11,14H,4-5,7H2,1H3,(H,16,17)
InChIKeyOEQOVSJPUWHMRH-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.51
Rot. Bonds2

About 1-(5-chloro-2-methylphenyl)piperazine-2-carboxylic acid

1-(5-chloro-2-methylphenyl)piperazine-2-carboxylic acid (PubChem CID 83488497) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)piperazine-2-carboxylic acid
PubChem CID83488497
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name1-(5-chloro-2-methylphenyl)piperazine-2-carboxylic acid
SMILESCc1ccc(Cl)cc1N1CCNCC1C(=O)O
InChIInChI=1S/C12H15ClN2O2/c1-8-2-3-9(13)6-10(8)15-5-4-14-7-11(15)12(16)17/h2-3,6,11,14H,4-5,7H2,1H3,(H,16,17)
InChIKeyOEQOVSJPUWHMRH-UHFFFAOYSA-N
XLogP1.51
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)piperazine-2-carboxylic acid?
The IUPAC name of 1-(5-chloro-2-methylphenyl)piperazine-2-carboxylic acid (CID 83488497) is 1-(5-chloro-2-methylphenyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)piperazine-2-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)piperazine-2-carboxylic acid is Cc1ccc(Cl)cc1N1CCNCC1C(=O)O.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)piperazine-2-carboxylic acid?
The InChIKey is OEQOVSJPUWHMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-8-2-3-9(13)6-10(8)15-5-4-14-7-11(15)12(16)17/h2-3,6,11,14H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 1-(5-chloro-2-methylphenyl)piperazine-2-carboxylic acid?
1-(5-chloro-2-methylphenyl)piperazine-2-carboxylic acid has a molecular weight of 254.72 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 83488497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).