6-methoxy-5-(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylic acid

C13H6Cl5NO3 — CID 134631383

IUPAC6-methoxy-5-(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylic acid
SMILESCOc1nc(C(=O)O)ccc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H6Cl5NO3/c1-22-12-4(2-3-5(19-12)13(20)21)6-7(14)9(16)11(18)10(17)8(6)15/h2-3H,1H3,(H,20,21)
InChIKeyPPTNFQGDWSZWBR-UHFFFAOYSA-N
MW401.46 g/mol
LogP5.72
Rot. Bonds3

About 6-methoxy-5-(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylic acid

6-methoxy-5-(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylic acid (PubChem CID 134631383) has the molecular formula C13H6Cl5NO3 and a molecular weight of 401.46 g/mol. Its IUPAC name is 6-methoxy-5-(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-methoxy-5-(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylic acid
PubChem CID134631383
Molecular FormulaC13H6Cl5NO3
Molecular Weight401.46 g/mol
Exact Mass398.88
IUPAC Name6-methoxy-5-(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylic acid
SMILESCOc1nc(C(=O)O)ccc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H6Cl5NO3/c1-22-12-4(2-3-5(19-12)13(20)21)6-7(14)9(16)11(18)10(17)8(6)15/h2-3H,1H3,(H,20,21)
InChIKeyPPTNFQGDWSZWBR-UHFFFAOYSA-N
XLogP5.72
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.46
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-5-(2,3,4-trichlorophenyl)pyridine-2-carboxylic acid
CID 134636463
6-methoxy-5-phenylpyridine-2-carboxylic acid
CID 46315031
methyl 6-methoxy-5-(2,3,4-trichlorophenyl)pyridine-2-carboxylate
CID 134636682
methyl 5,6-bis(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylate
CID 134635394
2-[6-methoxy-5-(2,4,6-trichlorophenyl)-2-pyridinyl]acetic acid
CID 134636431
5-chloro-6-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 130089872
6-amino-5-(2,3,5-trichlorophenyl)pyridine-2-carboxylic acid
CID 68680448
6-methoxy-5-(5-methyl-1H-imidazol-3-ium-3-yl)pyridine-2-carboxylic acid
CID 140590834
(5-chloro-6-methoxy-2-pyridinyl)-(4-methoxyphenyl)methanone
CID 58452562
6-methoxy-5-(2-methyl-4,5-dihydro-1,3-oxazol-5-yl)pyridine-2-carboxylic acid
CID 70811457
1,5-dimethoxyisoquinoline-3-carboxylic acid
CID 57440903
6-methoxy-4-methylpyridine-2,5-dicarboxylic acid
CID 91509956

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-5-(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-methoxy-5-(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylic acid (CID 134631383) is 6-methoxy-5-(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-methoxy-5-(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-methoxy-5-(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylic acid is COc1nc(C(=O)O)ccc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 6-methoxy-5-(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylic acid?
The InChIKey is PPTNFQGDWSZWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl5NO3/c1-22-12-4(2-3-5(19-12)13(20)21)6-7(14)9(16)11(18)10(17)8(6)15/h2-3H,1H3,(H,20,21).
What are the key properties of 6-methoxy-5-(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylic acid?
6-methoxy-5-(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylic acid has a molecular weight of 401.46 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-5-(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 134631383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).