3-(2,3,4,6-tetrachlorophenyl)pyridine-4-carboxylic acid

C12H5Cl4NO2 — CID 105349855

IUPAC3-(2,3,4,6-tetrachlorophenyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1-c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H5Cl4NO2/c13-7-3-8(14)10(15)11(16)9(7)6-4-17-2-1-5(6)12(18)19/h1-4H,(H,18,19)
InChIKeyIVTVJUZKTZZDST-UHFFFAOYSA-N
MW336.99 g/mol
LogP5.06
Rot. Bonds2

About 3-(2,3,4,6-tetrachlorophenyl)pyridine-4-carboxylic acid

3-(2,3,4,6-tetrachlorophenyl)pyridine-4-carboxylic acid (PubChem CID 105349855) has the molecular formula C12H5Cl4NO2 and a molecular weight of 336.99 g/mol. Its IUPAC name is 3-(2,3,4,6-tetrachlorophenyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(2,3,4,6-tetrachlorophenyl)pyridine-4-carboxylic acid
PubChem CID105349855
Molecular FormulaC12H5Cl4NO2
Molecular Weight336.99 g/mol
Exact Mass334.91
IUPAC Name3-(2,3,4,6-tetrachlorophenyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1-c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H5Cl4NO2/c13-7-3-8(14)10(15)11(16)9(7)6-4-17-2-1-5(6)12(18)19/h1-4H,(H,18,19)
InChIKeyIVTVJUZKTZZDST-UHFFFAOYSA-N
XLogP5.06
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.99
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-(4-carboxy-3-pyridinyl)pyridine-4-carboxylic acid
CID 91435588
3-(2,5-dichlorophenyl)pyridine-4-carboxylic acid
CID 53224000
3-(2-chlorophenyl)pyridine-4-carboxylic acid
CID 53222992
3-(2-chloro-4-methylphenyl)pyridine-4-carboxylic acid
CID 53223423
5-fluoro-2-(2,3,4,6-tetrachlorophenyl)benzoic acid
CID 105349853
4-(3-carboxy-4-chlorophenyl)pyridine-3-carboxylic acid
CID 53229597
4-(3,4-dichlorophenyl)pyridine-3-carboxylic acid
CID 14182189
pyridine-3,4-dicarboxylic acid;dihydrochloride
CID 70421739
3-pyrimidin-5-ylpyridine-4-carboxylic acid
CID 66475076
3-(2,4,5-trifluorophenyl)pyridine-4-carboxylic acid
CID 115503075
3-(2,6-dimethoxyphenyl)pyridine-4-carboxylic acid
CID 112694211
3-(4-methylphenyl)pyridine-4-carboxylic acid
CID 19865918

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,6-tetrachlorophenyl)pyridine-4-carboxylic acid?
The IUPAC name of 3-(2,3,4,6-tetrachlorophenyl)pyridine-4-carboxylic acid (CID 105349855) is 3-(2,3,4,6-tetrachlorophenyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-(2,3,4,6-tetrachlorophenyl)pyridine-4-carboxylic acid?
The canonical SMILES for 3-(2,3,4,6-tetrachlorophenyl)pyridine-4-carboxylic acid is O=C(O)c1ccncc1-c1c(Cl)cc(Cl)c(Cl)c1Cl.
What is the InChIKey of 3-(2,3,4,6-tetrachlorophenyl)pyridine-4-carboxylic acid?
The InChIKey is IVTVJUZKTZZDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl4NO2/c13-7-3-8(14)10(15)11(16)9(7)6-4-17-2-1-5(6)12(18)19/h1-4H,(H,18,19).
What are the key properties of 3-(2,3,4,6-tetrachlorophenyl)pyridine-4-carboxylic acid?
3-(2,3,4,6-tetrachlorophenyl)pyridine-4-carboxylic acid has a molecular weight of 336.99 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,6-tetrachlorophenyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 105349855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).