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

C12H15ClN2O2 — CID 76853894

IUPAC2-chloro-4-(2-methylpiperazin-1-yl)benzoic acid
SMILESCC1CNCCN1c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H15ClN2O2/c1-8-7-14-4-5-15(8)9-2-3-10(12(16)17)11(13)6-9/h2-3,6,8,14H,4-5,7H2,1H3,(H,16,17)
InChIKeyYBJBFFQLMFSOFT-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.84
Rot. Bonds2

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

2-chloro-4-(2-methylpiperazin-1-yl)benzoic acid (PubChem CID 76853894) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 2-chloro-4-(2-methylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(2-methylpiperazin-1-yl)benzoic acid
PubChem CID76853894
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name2-chloro-4-(2-methylpiperazin-1-yl)benzoic acid
SMILESCC1CNCCN1c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H15ClN2O2/c1-8-7-14-4-5-15(8)9-2-3-10(12(16)17)11(13)6-9/h2-3,6,8,14H,4-5,7H2,1H3,(H,16,17)
InChIKeyYBJBFFQLMFSOFT-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[(2S)-2-methylpiperazin-1-yl]benzoic acid
CID 99909361
2-chloro-4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]benzoic acid
CID 99909309
1-(3-chloro-4-methylphenyl)-2-methylpiperazine
CID 64939185
1-(4-bromo-3-chlorophenyl)-2-methylpiperazine
CID 107617353
2-chloro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid
CID 114064213
2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzoic acid
CID 62946232
3-[(2S)-2-methylpiperazin-1-yl]benzoic acid
CID 45073187
2-chloro-4-(2-methylpiperazin-1-yl)benzonitrile;ethane
CID 156712040
6-(2-methylpiperazin-1-yl)quinoline-2-carboxylic acid
CID 155401536
(2,4-dichlorophenyl)-(2-methylpiperazin-1-yl)methanone
CID 62672241
(2S)-1-(3-chloro-4-fluorophenyl)-2-methylpiperazine;1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;dihydrochloride
CID 159697399
(2S)-1-(4-fluoro-3-methylphenyl)-2-methylpiperazine
CID 121448830

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-methylpiperazin-1-yl)benzoic acid?
The IUPAC name of 2-chloro-4-(2-methylpiperazin-1-yl)benzoic acid (CID 76853894) is 2-chloro-4-(2-methylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 2-chloro-4-(2-methylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 2-chloro-4-(2-methylpiperazin-1-yl)benzoic acid is CC1CNCCN1c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2-methylpiperazin-1-yl)benzoic acid?
The InChIKey is YBJBFFQLMFSOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-8-7-14-4-5-15(8)9-2-3-10(12(16)17)11(13)6-9/h2-3,6,8,14H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 2-chloro-4-(2-methylpiperazin-1-yl)benzoic acid?
2-chloro-4-(2-methylpiperazin-1-yl)benzoic acid has a molecular weight of 254.72 g/mol, XLogP of 1.84, 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-methylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 76853894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).