2-chloro-4-(3-methylpiperidin-1-yl)benzoic acid

C13H16ClNO2 — CID 62945909

IUPAC2-chloro-4-(3-methylpiperidin-1-yl)benzoic acid
SMILESCC1CCCN(c2ccc(C(=O)O)c(Cl)c2)C1
InChIInChI=1S/C13H16ClNO2/c1-9-3-2-6-15(8-9)10-4-5-11(13(16)17)12(14)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyVYAXOMARWYJELM-UHFFFAOYSA-N
MW253.73 g/mol
LogP3.27
Rot. Bonds2

About 2-chloro-4-(3-methylpiperidin-1-yl)benzoic acid

2-chloro-4-(3-methylpiperidin-1-yl)benzoic acid (PubChem CID 62945909) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-chloro-4-(3-methylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(3-methylpiperidin-1-yl)benzoic acid
PubChem CID62945909
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name2-chloro-4-(3-methylpiperidin-1-yl)benzoic acid
SMILESCC1CCCN(c2ccc(C(=O)O)c(Cl)c2)C1
InChIInChI=1S/C13H16ClNO2/c1-9-3-2-6-15(8-9)10-4-5-11(13(16)17)12(14)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyVYAXOMARWYJELM-UHFFFAOYSA-N
XLogP3.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-(2-methylmorpholin-4-yl)benzoic acid
CID 62946063
2-(cyclopropanecarbonylamino)-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 93065765
2,4-dichloro-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 99994549
2,4-dichloro-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 132659437
2-chloro-4-(3-phenylpyrrolidin-1-yl)benzoic acid
CID 62946081
2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzoic acid
CID 62946232
2-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid
CID 55217516
1-(4-acetyl-3-chlorophenyl)-N-methylpiperidine-3-carboxamide
CID 103196319
2-(3-methylbutanoylamino)-5-[(3S)-3-methylpiperidin-1-yl]benzoic acid
CID 95054173
1-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-chlorophenyl]ethanone
CID 79938459
2-chloro-4-(3-methylpiperidin-1-yl)pyridine
CID 103721685
5-[(3S)-3-methylpiperidin-1-yl]pyridine-3-carboxylic acid
CID 126422492

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-methylpiperidin-1-yl)benzoic acid?
The IUPAC name of 2-chloro-4-(3-methylpiperidin-1-yl)benzoic acid (CID 62945909) is 2-chloro-4-(3-methylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 2-chloro-4-(3-methylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 2-chloro-4-(3-methylpiperidin-1-yl)benzoic acid is CC1CCCN(c2ccc(C(=O)O)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-(3-methylpiperidin-1-yl)benzoic acid?
The InChIKey is VYAXOMARWYJELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-9-3-2-6-15(8-9)10-4-5-11(13(16)17)12(14)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17).
What are the key properties of 2-chloro-4-(3-methylpiperidin-1-yl)benzoic acid?
2-chloro-4-(3-methylpiperidin-1-yl)benzoic acid has a molecular weight of 253.73 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-methylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 62945909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).