5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid

C12H15ClN2O2 — CID 12784710

IUPAC5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid
SMILESCN1CCN(c2ccc(Cl)cc2C(=O)O)CC1
InChIInChI=1S/C12H15ClN2O2/c1-14-4-6-15(7-5-14)11-3-2-9(13)8-10(11)12(16)17/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKeyNASHNMQEZXPGDQ-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.79
Rot. Bonds2

About 5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid

5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid (PubChem CID 12784710) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid
PubChem CID12784710
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid
SMILESCN1CCN(c2ccc(Cl)cc2C(=O)O)CC1
InChIInChI=1S/C12H15ClN2O2/c1-14-4-6-15(7-5-14)11-3-2-9(13)8-10(11)12(16)17/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKeyNASHNMQEZXPGDQ-UHFFFAOYSA-N
XLogP1.79
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(azetidin-1-yl)-5-chlorobenzoic acid
CID 127018592
5-chloro-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid
CID 12784714
2-(4-aminopiperidin-1-yl)-5-chlorobenzoic acid
CID 55009771
5-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid
CID 63604640
5-(methanesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid
CID 50766134
2-[4-(4-chloro-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetic acid
CID 66793074
(E)-3-[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enoic acid
CID 114858083
5-amino-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid
CID 12784713
2-(4-methylpiperazin-1-yl)-5-(nitromethyl)benzoic acid
CID 174507323
5-chloro-2-(4-nonan-5-ylpiperidin-1-yl)benzoic acid
CID 13078635
4-methyl-2-(4-methylpiperazin-1-yl)-5-phenylbenzoic acid
CID 174724513
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-iodo-3-methylbenzamide
CID 38917765

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid?
The IUPAC name of 5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid (CID 12784710) is 5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid is CN1CCN(c2ccc(Cl)cc2C(=O)O)CC1.
What is the InChIKey of 5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid?
The InChIKey is NASHNMQEZXPGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-14-4-6-15(7-5-14)11-3-2-9(13)8-10(11)12(16)17/h2-3,8H,4-7H2,1H3,(H,16,17).
What are the key properties of 5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid?
5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid has a molecular weight of 254.72 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 12784710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).