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

C13H16ClNO2 — CID 117220873

IUPAC5-chloro-2-(piperidin-1-ylmethyl)benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1CN1CCCCC1
InChIInChI=1S/C13H16ClNO2/c14-11-5-4-10(12(8-11)13(16)17)9-15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2,(H,16,17)
InChIKeyJOJDBZNYNPDSRH-UHFFFAOYSA-N
MW253.73 g/mol
LogP3.02
Rot. Bonds3

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

5-chloro-2-(piperidin-1-ylmethyl)benzoic acid (PubChem CID 117220873) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 5-chloro-2-(piperidin-1-ylmethyl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(piperidin-1-ylmethyl)benzoic acid
PubChem CID117220873
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name5-chloro-2-(piperidin-1-ylmethyl)benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1CN1CCCCC1
InChIInChI=1S/C13H16ClNO2/c14-11-5-4-10(12(8-11)13(16)17)9-15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2,(H,16,17)
InChIKeyJOJDBZNYNPDSRH-UHFFFAOYSA-N
XLogP3.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-2-(pyrrolidin-1-ylmethyl)benzoic acid
CID 117220861
5-chloro-2-(piperazin-1-ylmethyl)benzoic acid
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5-methyl-2-(pyrrolidin-1-ylmethyl)benzoic acid
CID 117220857
4-chloro-2-(piperidin-1-ylmethyl)phenol;2,2,2-trifluoroacetic acid
CID 46840090
4-chloro-2-(piperidin-1-ylmethyl)phenol;hydrochloride
CID 15576412
2-(azepan-1-yl)-1-(2,5-dichlorophenyl)ethanone
CID 43227244
1-[(2,4-dichlorophenyl)methyl]azetidine
CID 127007358
(3R)-1-[(4-chloro-2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24904832
1-[5-chloro-2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethanone
CID 43792814
[2-(azetidin-1-ylmethyl)phenyl]-(2,4-dichlorophenyl)methanone
CID 24725330
1-(2,5-dichlorophenyl)-2-pyrrolidin-1-ylethanone
CID 43227584
2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 117422866

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(piperidin-1-ylmethyl)benzoic acid?
The IUPAC name of 5-chloro-2-(piperidin-1-ylmethyl)benzoic acid (CID 117220873) is 5-chloro-2-(piperidin-1-ylmethyl)benzoic acid.
What is the SMILES notation for 5-chloro-2-(piperidin-1-ylmethyl)benzoic acid?
The canonical SMILES for 5-chloro-2-(piperidin-1-ylmethyl)benzoic acid is O=C(O)c1cc(Cl)ccc1CN1CCCCC1.
What is the InChIKey of 5-chloro-2-(piperidin-1-ylmethyl)benzoic acid?
The InChIKey is JOJDBZNYNPDSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c14-11-5-4-10(12(8-11)13(16)17)9-15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2,(H,16,17).
What are the key properties of 5-chloro-2-(piperidin-1-ylmethyl)benzoic acid?
5-chloro-2-(piperidin-1-ylmethyl)benzoic acid has a molecular weight of 253.73 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(piperidin-1-ylmethyl)benzoic acid is sourced from PubChem (CID 117220873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).