2-chloro-4-piperidin-1-ylbenzoic acid

C12H14ClNO2 — CID 10537980

IUPAC2-chloro-4-piperidin-1-ylbenzoic acid
SMILESO=C(O)c1ccc(N2CCCCC2)cc1Cl
InChIInChI=1S/C12H14ClNO2/c13-11-8-9(4-5-10(11)12(15)16)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,15,16)
InChIKeyPUEGNVWKMCMZTI-UHFFFAOYSA-N
MW239.70 g/mol
LogP3.03
Rot. Bonds2

About 2-chloro-4-piperidin-1-ylbenzoic acid

2-chloro-4-piperidin-1-ylbenzoic acid (PubChem CID 10537980) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 2-chloro-4-piperidin-1-ylbenzoic acid.

Molecular Properties

Compound Name2-chloro-4-piperidin-1-ylbenzoic acid
PubChem CID10537980
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name2-chloro-4-piperidin-1-ylbenzoic acid
SMILESO=C(O)c1ccc(N2CCCCC2)cc1Cl
InChIInChI=1S/C12H14ClNO2/c13-11-8-9(4-5-10(11)12(15)16)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,15,16)
InChIKeyPUEGNVWKMCMZTI-UHFFFAOYSA-N
XLogP3.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-piperidin-1-ylbenzoic acid?
The IUPAC name of 2-chloro-4-piperidin-1-ylbenzoic acid (CID 10537980) is 2-chloro-4-piperidin-1-ylbenzoic acid.
What is the SMILES notation for 2-chloro-4-piperidin-1-ylbenzoic acid?
The canonical SMILES for 2-chloro-4-piperidin-1-ylbenzoic acid is O=C(O)c1ccc(N2CCCCC2)cc1Cl.
What is the InChIKey of 2-chloro-4-piperidin-1-ylbenzoic acid?
The InChIKey is PUEGNVWKMCMZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c13-11-8-9(4-5-10(11)12(15)16)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,15,16).
What are the key properties of 2-chloro-4-piperidin-1-ylbenzoic acid?
2-chloro-4-piperidin-1-ylbenzoic acid has a molecular weight of 239.70 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-piperidin-1-ylbenzoic acid is sourced from PubChem (CID 10537980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).