2-chloro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid

C13H14ClNO2 — CID 106315203

IUPAC2-chloro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
SMILESCC1=CCCN(c2ccc(C(=O)O)c(Cl)c2)C1
InChIInChI=1S/C13H14ClNO2/c1-9-3-2-6-15(8-9)10-4-5-11(13(16)17)12(14)7-10/h3-5,7H,2,6,8H2,1H3,(H,16,17)
InChIKeyTZLVXXYPLOLPKI-UHFFFAOYSA-N
MW251.71 g/mol
LogP3.19
Rot. Bonds2

About 2-chloro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid

2-chloro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid (PubChem CID 106315203) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 2-chloro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
PubChem CID106315203
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name2-chloro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
SMILESCC1=CCCN(c2ccc(C(=O)O)c(Cl)c2)C1
InChIInChI=1S/C13H14ClNO2/c1-9-3-2-6-15(8-9)10-4-5-11(13(16)17)12(14)7-10/h3-5,7H,2,6,8H2,1H3,(H,16,17)
InChIKeyTZLVXXYPLOLPKI-UHFFFAOYSA-N
XLogP3.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 106314434
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2-chloro-4-(3-methylpiperidin-1-yl)benzoic acid
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4-(3-azaspiro[5.5]undecan-3-yl)-2-chlorobenzoic acid
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2-bromo-3-fluoro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 106316901
2-chloro-4-(2-methylmorpholin-4-yl)benzoic acid
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3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)aniline
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2-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid
CID 55217516
2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzoic acid
CID 62946232
2-chloro-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)benzoic acid
CID 79695688
2-chloro-4-(2-methylpiperazin-1-yl)benzoic acid
CID 76853894
2-chloro-4-(3-phenylpyrrolidin-1-yl)benzoic acid
CID 62946081

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
The IUPAC name of 2-chloro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid (CID 106315203) is 2-chloro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid.
What is the SMILES notation for 2-chloro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
The canonical SMILES for 2-chloro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid is CC1=CCCN(c2ccc(C(=O)O)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
The InChIKey is TZLVXXYPLOLPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-9-3-2-6-15(8-9)10-4-5-11(13(16)17)12(14)7-10/h3-5,7H,2,6,8H2,1H3,(H,16,17).
What are the key properties of 2-chloro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
2-chloro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid has a molecular weight of 251.71 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid is sourced from PubChem (CID 106315203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).