3,5-dichloro-2-(4-methylpiperidin-1-yl)benzoic acid

C13H15Cl2NO2 — CID 79686946

IUPAC3,5-dichloro-2-(4-methylpiperidin-1-yl)benzoic acid
SMILESCC1CCN(c2c(Cl)cc(Cl)cc2C(=O)O)CC1
InChIInChI=1S/C13H15Cl2NO2/c1-8-2-4-16(5-3-8)12-10(13(17)18)6-9(14)7-11(12)15/h6-8H,2-5H2,1H3,(H,17,18)
InChIKeyCRUMNCOUMHPNON-UHFFFAOYSA-N
MW288.17 g/mol
LogP3.93
Rot. Bonds2

About 3,5-dichloro-2-(4-methylpiperidin-1-yl)benzoic acid

3,5-dichloro-2-(4-methylpiperidin-1-yl)benzoic acid (PubChem CID 79686946) has the molecular formula C13H15Cl2NO2 and a molecular weight of 288.17 g/mol. Its IUPAC name is 3,5-dichloro-2-(4-methylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-(4-methylpiperidin-1-yl)benzoic acid
PubChem CID79686946
Molecular FormulaC13H15Cl2NO2
Molecular Weight288.17 g/mol
Exact Mass287.05
IUPAC Name3,5-dichloro-2-(4-methylpiperidin-1-yl)benzoic acid
SMILESCC1CCN(c2c(Cl)cc(Cl)cc2C(=O)O)CC1
InChIInChI=1S/C13H15Cl2NO2/c1-8-2-4-16(5-3-8)12-10(13(17)18)6-9(14)7-11(12)15/h6-8H,2-5H2,1H3,(H,17,18)
InChIKeyCRUMNCOUMHPNON-UHFFFAOYSA-N
XLogP3.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid
CID 107189705
2-(azepan-1-yl)-3,5-dichlorobenzoic acid
CID 79687478
5-amino-3-chloro-2-(4-methylpiperidin-1-yl)benzamide
CID 107192335
1-(3,5-dichlorophenyl)-4-methylpiperidine
CID 157277314
5-amino-3-chloro-2-[4-(methoxymethyl)piperidin-1-yl]benzoic acid
CID 107195975
ethyl 5-amino-3-chloro-2-(4-methylazepan-1-yl)benzoate
CID 107195883
3,5-dichloro-2-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 131107493
1-(2,5-dichlorobenzoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421356
2,5-dichloro-N-[2-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 4003180
5-fluoro-2-(4-methylpiperidin-1-yl)benzoic acid
CID 43312941
3,5-dichloro-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 61206711
2,4-dichloro-N-[2-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 3478464

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-(4-methylpiperidin-1-yl)benzoic acid?
The IUPAC name of 3,5-dichloro-2-(4-methylpiperidin-1-yl)benzoic acid (CID 79686946) is 3,5-dichloro-2-(4-methylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-(4-methylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 3,5-dichloro-2-(4-methylpiperidin-1-yl)benzoic acid is CC1CCN(c2c(Cl)cc(Cl)cc2C(=O)O)CC1.
What is the InChIKey of 3,5-dichloro-2-(4-methylpiperidin-1-yl)benzoic acid?
The InChIKey is CRUMNCOUMHPNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO2/c1-8-2-4-16(5-3-8)12-10(13(17)18)6-9(14)7-11(12)15/h6-8H,2-5H2,1H3,(H,17,18).
What are the key properties of 3,5-dichloro-2-(4-methylpiperidin-1-yl)benzoic acid?
3,5-dichloro-2-(4-methylpiperidin-1-yl)benzoic acid has a molecular weight of 288.17 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-(4-methylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 79686946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).