3-chloro-4-piperidin-1-ylbenzoic acid

C12H14ClNO2 — CID 18956231

IUPAC3-chloro-4-piperidin-1-ylbenzoic acid
SMILESO=C(O)c1ccc(N2CCCCC2)c(Cl)c1
InChIInChI=1S/C12H14ClNO2/c13-10-8-9(12(15)16)4-5-11(10)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,15,16)
InChIKeySTYXVHJLERNGOJ-UHFFFAOYSA-N
MW239.70 g/mol
LogP3.03
Rot. Bonds2

About 3-chloro-4-piperidin-1-ylbenzoic acid

3-chloro-4-piperidin-1-ylbenzoic acid (PubChem CID 18956231) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 3-chloro-4-piperidin-1-ylbenzoic acid.

Molecular Properties

Compound Name3-chloro-4-piperidin-1-ylbenzoic acid
PubChem CID18956231
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name3-chloro-4-piperidin-1-ylbenzoic acid
SMILESO=C(O)c1ccc(N2CCCCC2)c(Cl)c1
InChIInChI=1S/C12H14ClNO2/c13-10-8-9(12(15)16)4-5-11(10)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,15,16)
InChIKeySTYXVHJLERNGOJ-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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Related Compounds

4-(azocan-1-yl)-3-chlorobenzoic acid
CID 63088316
4-chloro-3-piperidin-1-ylbenzoic acid
CID 7148438
4-chloro-3-pyrrolidin-1-ylbenzoic acid
CID 7148434
3-chloro-4-(2,5-dihydropyrrol-1-yl)benzoic acid
CID 64683147
3-chloro-4-piperidin-1-ylbenzenecarbothioamide
CID 63087102
3-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid
CID 91645072
3-fluoro-4-pyrrolidin-1-ylbenzoic acid
CID 28604177
3-chloro-4-(3,3-dimethylazetidin-1-yl)benzoic acid
CID 79694163
3-chloro-4-[4-(methylcarbamoyl)piperidin-1-yl]benzoic acid
CID 81151366
3-(azepan-1-yl)-4-methylbenzoic acid
CID 79686827
4-(azocan-1-yl)-3-chlorobenzenecarboximidamide
CID 63088884
(E)-3-[4-(azocan-1-yl)-3-chlorophenyl]prop-2-enoic acid
CID 81155154

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-piperidin-1-ylbenzoic acid?
The IUPAC name of 3-chloro-4-piperidin-1-ylbenzoic acid (CID 18956231) is 3-chloro-4-piperidin-1-ylbenzoic acid.
What is the SMILES notation for 3-chloro-4-piperidin-1-ylbenzoic acid?
The canonical SMILES for 3-chloro-4-piperidin-1-ylbenzoic acid is O=C(O)c1ccc(N2CCCCC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-piperidin-1-ylbenzoic acid?
The InChIKey is STYXVHJLERNGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c13-10-8-9(12(15)16)4-5-11(10)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,15,16).
What are the key properties of 3-chloro-4-piperidin-1-ylbenzoic acid?
3-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 3-chloro-4-piperidin-1-ylbenzoic acid is sourced from PubChem (CID 18956231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).