3-chloro-6-(5-methoxy-2,1,3-benzoxadiazol-6-yl)-4-methylpyridine-2-carboxylic acid

C14H10ClN3O4 — CID 123991026

IUPAC3-chloro-6-(5-methoxy-2,1,3-benzoxadiazol-6-yl)-4-methylpyridine-2-carboxylic acid
SMILESCOc1cc2nonc2cc1-c1cc(C)c(Cl)c(C(=O)O)n1
InChIInChI=1S/C14H10ClN3O4/c1-6-3-8(16-13(12(6)15)14(19)20)7-4-9-10(18-22-17-9)5-11(7)21-2/h3-5H,1-2H3,(H,19,20)
InChIKeyRLXFDJRWKSDQLO-UHFFFAOYSA-N
MW319.70 g/mol
LogP2.95
Rot. Bonds3

About 3-chloro-6-(5-methoxy-2,1,3-benzoxadiazol-6-yl)-4-methylpyridine-2-carboxylic acid

3-chloro-6-(5-methoxy-2,1,3-benzoxadiazol-6-yl)-4-methylpyridine-2-carboxylic acid (PubChem CID 123991026) has the molecular formula C14H10ClN3O4 and a molecular weight of 319.70 g/mol. Its IUPAC name is 3-chloro-6-(5-methoxy-2,1,3-benzoxadiazol-6-yl)-4-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-6-(5-methoxy-2,1,3-benzoxadiazol-6-yl)-4-methylpyridine-2-carboxylic acid
PubChem CID123991026
Molecular FormulaC14H10ClN3O4
Molecular Weight319.70 g/mol
Exact Mass319.04
IUPAC Name3-chloro-6-(5-methoxy-2,1,3-benzoxadiazol-6-yl)-4-methylpyridine-2-carboxylic acid
SMILESCOc1cc2nonc2cc1-c1cc(C)c(Cl)c(C(=O)O)n1
InChIInChI=1S/C14H10ClN3O4/c1-6-3-8(16-13(12(6)15)14(19)20)7-4-9-10(18-22-17-9)5-11(7)21-2/h3-5H,1-2H3,(H,19,20)
InChIKeyRLXFDJRWKSDQLO-UHFFFAOYSA-N
XLogP2.95
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.70
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-3-chloro-6-(4-chloro-2-fluoro-5-methoxyphenyl)pyridine-2-carboxylic acid
CID 67420302
4-amino-3-chloro-6-(5-chloro-2-fluoro-4-methylphenyl)pyridine-2-carboxylic acid
CID 22677524
4-amino-3-chloro-6-(5-chloro-2-fluoro-3-methoxy-4-methylphenyl)pyridine-2-carboxylic acid
CID 150425792
3-chloro-6,7-dimethylquinoxaline-2-carboxylic acid
CID 21491294
3-(2,5-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117411973
methyl 3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-4-methylpyridine-2-carboxylate
CID 138549772
2-(2,5-dimethoxy-4-methylphenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
CID 98020627
3-(2-chloro-5,6-dimethoxy-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117479245
3-(2-chloro-6-hydroxy-5-methoxy-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 136931104
3-(2,4,5-trimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 43150115
4-amino-3-chloro-6-(4-chloro-3-methoxy-2-prop-1-en-2-ylphenyl)pyridine-2-carboxylic acid
CID 123983131
3-(4-chloro-2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117452106

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(5-methoxy-2,1,3-benzoxadiazol-6-yl)-4-methylpyridine-2-carboxylic acid?
The IUPAC name of 3-chloro-6-(5-methoxy-2,1,3-benzoxadiazol-6-yl)-4-methylpyridine-2-carboxylic acid (CID 123991026) is 3-chloro-6-(5-methoxy-2,1,3-benzoxadiazol-6-yl)-4-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 3-chloro-6-(5-methoxy-2,1,3-benzoxadiazol-6-yl)-4-methylpyridine-2-carboxylic acid?
The canonical SMILES for 3-chloro-6-(5-methoxy-2,1,3-benzoxadiazol-6-yl)-4-methylpyridine-2-carboxylic acid is COc1cc2nonc2cc1-c1cc(C)c(Cl)c(C(=O)O)n1.
What is the InChIKey of 3-chloro-6-(5-methoxy-2,1,3-benzoxadiazol-6-yl)-4-methylpyridine-2-carboxylic acid?
The InChIKey is RLXFDJRWKSDQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O4/c1-6-3-8(16-13(12(6)15)14(19)20)7-4-9-10(18-22-17-9)5-11(7)21-2/h3-5H,1-2H3,(H,19,20).
What are the key properties of 3-chloro-6-(5-methoxy-2,1,3-benzoxadiazol-6-yl)-4-methylpyridine-2-carboxylic acid?
3-chloro-6-(5-methoxy-2,1,3-benzoxadiazol-6-yl)-4-methylpyridine-2-carboxylic acid has a molecular weight of 319.70 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(5-methoxy-2,1,3-benzoxadiazol-6-yl)-4-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 123991026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).