2-chloro-4,6-dimethylpyridine-3-carboxylic acid

C8H8ClNO2 — CID 591127

IUPAC2-chloro-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(Cl)n1
InChIInChI=1S/C8H8ClNO2/c1-4-3-5(2)10-7(9)6(4)8(11)12/h3H,1-2H3,(H,11,12)
InChIKeyCXNWZXGXVPYAST-UHFFFAOYSA-N
MW185.61 g/mol
LogP2.05
Rot. Bonds1

About 2-chloro-4,6-dimethylpyridine-3-carboxylic acid

2-chloro-4,6-dimethylpyridine-3-carboxylic acid (PubChem CID 591127) has the molecular formula C8H8ClNO2 and a molecular weight of 185.61 g/mol. Its IUPAC name is 2-chloro-4,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-4,6-dimethylpyridine-3-carboxylic acid
PubChem CID591127
Molecular FormulaC8H8ClNO2
Molecular Weight185.61 g/mol
Exact Mass185.02
IUPAC Name2-chloro-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(Cl)n1
InChIInChI=1S/C8H8ClNO2/c1-4-3-5(2)10-7(9)6(4)8(11)12/h3H,1-2H3,(H,11,12)
InChIKeyCXNWZXGXVPYAST-UHFFFAOYSA-N
XLogP2.05
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.61
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-6-phenylpyridine-3-carboxylic acid
CID 822960
2,6-Dichloronicotinic acid
CID 854047
2-Chloro-6-methylpyridine-4-carboxylic acid
CID 141209
2,6-Dichloro-4-methylpyridine-3-carboxylic acid
CID 676121
2-Chloroquinoline-3-carboxylic acid
CID 847163
2,6-Dimethylpyridine-3,5-dicarboxylic acid
CID 296010
2-Chloro-6-methylnicotinic acid
CID 121724
Ethyl 2,4-dichloro-6-methylnicotinate
CID 604813
2-Methyl-6-(trifluoromethyl)nicotinic acid
CID 2775683
2-Chloro-5,6-dimethylpyridine-3-carboxylic acid
CID 6484125
6-Chloro-2,3-pyridinedicarboxylic acid
CID 11401420
6-(4-Ethylphenyl)-2-methylnicotinic acid
CID 822964

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 2-chloro-4,6-dimethylpyridine-3-carboxylic acid (CID 591127) is 2-chloro-4,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-chloro-4,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 2-chloro-4,6-dimethylpyridine-3-carboxylic acid is Cc1cc(C)c(C(=O)O)c(Cl)n1.
What is the InChIKey of 2-chloro-4,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is CXNWZXGXVPYAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2/c1-4-3-5(2)10-7(9)6(4)8(11)12/h3H,1-2H3,(H,11,12).
What are the key properties of 2-chloro-4,6-dimethylpyridine-3-carboxylic acid?
2-chloro-4,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 185.61 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 591127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).