5-chloro-2-(piperazin-1-ylmethyl)benzoic acid

C12H15ClN2O2 — CID 117220906

IUPAC5-chloro-2-(piperazin-1-ylmethyl)benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1CN1CCNCC1
InChIInChI=1S/C12H15ClN2O2/c13-10-2-1-9(11(7-10)12(16)17)8-15-5-3-14-4-6-15/h1-2,7,14H,3-6,8H2,(H,16,17)
InChIKeyGZPSXMOBWGMXCO-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.44
Rot. Bonds3

About 5-chloro-2-(piperazin-1-ylmethyl)benzoic acid

5-chloro-2-(piperazin-1-ylmethyl)benzoic acid (PubChem CID 117220906) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 5-chloro-2-(piperazin-1-ylmethyl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(piperazin-1-ylmethyl)benzoic acid
PubChem CID117220906
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name5-chloro-2-(piperazin-1-ylmethyl)benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1CN1CCNCC1
InChIInChI=1S/C12H15ClN2O2/c13-10-2-1-9(11(7-10)12(16)17)8-15-5-3-14-4-6-15/h1-2,7,14H,3-6,8H2,(H,16,17)
InChIKeyGZPSXMOBWGMXCO-UHFFFAOYSA-N
XLogP1.44
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-(pyrrolidin-1-ylmethyl)benzoic acid
CID 117220861
5-chloro-2-(piperidin-1-ylmethyl)benzoic acid
CID 117220873
2-[5-methyl-2-(piperazin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 130455530
tert-butyl 4-[[4-chloro-2-(morpholine-4-carbonyl)phenyl]methyl]piperazine-1-carboxylate;5-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;morpholine
CID 158284628
1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 167531096
1-[[5-chloro-2-(difluoromethyl)phenyl]methyl]piperazine
CID 117406204
1-[(4-chloro-2-nitrophenyl)methyl]-1,4-diazepane
CID 62100052
2-(2,4-dichlorophenyl)-1-piperazin-1-ylethanone
CID 14964763
3-chloro-6-(piperazin-1-ylmethyl)benzene-1,2-diol
CID 117358874
1-(5-chloro-2-methylsulfanylphenyl)-2-methyl-3-piperazin-1-ylpropan-1-one
CID 82264911
4-fluoro-3-(piperazin-1-ylmethyl)benzamide
CID 24701378
2,5-dichloro-N-(3-piperazin-1-ylpropyl)benzamide
CID 43443285

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(piperazin-1-ylmethyl)benzoic acid?
The IUPAC name of 5-chloro-2-(piperazin-1-ylmethyl)benzoic acid (CID 117220906) is 5-chloro-2-(piperazin-1-ylmethyl)benzoic acid.
What is the SMILES notation for 5-chloro-2-(piperazin-1-ylmethyl)benzoic acid?
The canonical SMILES for 5-chloro-2-(piperazin-1-ylmethyl)benzoic acid is O=C(O)c1cc(Cl)ccc1CN1CCNCC1.
What is the InChIKey of 5-chloro-2-(piperazin-1-ylmethyl)benzoic acid?
The InChIKey is GZPSXMOBWGMXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c13-10-2-1-9(11(7-10)12(16)17)8-15-5-3-14-4-6-15/h1-2,7,14H,3-6,8H2,(H,16,17).
What are the key properties of 5-chloro-2-(piperazin-1-ylmethyl)benzoic acid?
5-chloro-2-(piperazin-1-ylmethyl)benzoic acid has a molecular weight of 254.72 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(piperazin-1-ylmethyl)benzoic acid is sourced from PubChem (CID 117220906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).