4,5,6-trichloropyridine-2-carbonyl chloride;4,5,6-trichloropyridine-2-carboxylic acid

C12H3Cl7N2O3 — CID 157467811

IUPAC4,5,6-trichloropyridine-2-carbonyl chloride;4,5,6-trichloropyridine-2-carboxylic acid
SMILESO=C(Cl)c1cc(Cl)c(Cl)c(Cl)n1.O=C(O)c1cc(Cl)c(Cl)c(Cl)n1
InChIInChI=1S/C6HCl4NO.C6H2Cl3NO2/c7-2-1-3(6(10)12)11-5(9)4(2)8;7-2-1-3(6(11)12)10-5(9)4(2)8/h1H;1H,(H,11,12)
InChIKeyBURLDSNJESMQNV-UHFFFAOYSA-N
MW471.34 g/mol
LogP6.16
Rot. Bonds2

About 4,5,6-trichloropyridine-2-carbonyl chloride;4,5,6-trichloropyridine-2-carboxylic acid

4,5,6-trichloropyridine-2-carbonyl chloride;4,5,6-trichloropyridine-2-carboxylic acid (PubChem CID 157467811) has the molecular formula C12H3Cl7N2O3 and a molecular weight of 471.34 g/mol. Its IUPAC name is 4,5,6-trichloropyridine-2-carbonyl chloride;4,5,6-trichloropyridine-2-carboxylic acid.

Molecular Properties

Compound Name4,5,6-trichloropyridine-2-carbonyl chloride;4,5,6-trichloropyridine-2-carboxylic acid
PubChem CID157467811
Molecular FormulaC12H3Cl7N2O3
Molecular Weight471.34 g/mol
Exact Mass467.80
IUPAC Name4,5,6-trichloropyridine-2-carbonyl chloride;4,5,6-trichloropyridine-2-carboxylic acid
SMILESO=C(Cl)c1cc(Cl)c(Cl)c(Cl)n1.O=C(O)c1cc(Cl)c(Cl)c(Cl)n1
InChIInChI=1S/C6HCl4NO.C6H2Cl3NO2/c7-2-1-3(6(10)12)11-5(9)4(2)8;7-2-1-3(6(11)12)10-5(9)4(2)8/h1H;1H,(H,11,12)
InChIKeyBURLDSNJESMQNV-UHFFFAOYSA-N
XLogP6.16
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.34
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carbonyl chloride;4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylic acid
CID 161005648
7-bromo-1,5-dichloroisoquinoline-3-carboxylic acid
CID 114517761
4,5,7-trichloro-6-fluoroquinoline-2-carboxylic acid
CID 107579516
4,5,8-trichloroquinoline-2-carboxylic acid
CID 63376315
1,8-dichloro-5-methylisoquinoline-3-carboxylic acid
CID 114517741
5-bromo-4-chloro-6-(difluoromethyl)pyridine-2-carbonyl chloride
CID 130108417
4,7-dichloroquinoline-2-carboxylic acid
CID 21426380
4-(2,6-dicarbonochloridoyl-4-pyridinyl)pyridine-2,6-dicarbonyl chloride
CID 14363359
4-bromo-5-chloro-6-(difluoromethyl)pyridine-2-carboxylic acid
CID 130108285
5,8-dibromo-4-chloroquinoline-2-carboxylic acid
CID 63376797
8-bromo-4,5-dichloro-6-methylquinoline-2-carboxylic acid
CID 104725291
5-chloro-6-(difluoromethyl)-4-methylpyridine-2-carbonyl chloride
CID 130074499

Frequently Asked Questions

What is the IUPAC name of 4,5,6-trichloropyridine-2-carbonyl chloride;4,5,6-trichloropyridine-2-carboxylic acid?
The IUPAC name of 4,5,6-trichloropyridine-2-carbonyl chloride;4,5,6-trichloropyridine-2-carboxylic acid (CID 157467811) is 4,5,6-trichloropyridine-2-carbonyl chloride;4,5,6-trichloropyridine-2-carboxylic acid.
What is the SMILES notation for 4,5,6-trichloropyridine-2-carbonyl chloride;4,5,6-trichloropyridine-2-carboxylic acid?
The canonical SMILES for 4,5,6-trichloropyridine-2-carbonyl chloride;4,5,6-trichloropyridine-2-carboxylic acid is O=C(Cl)c1cc(Cl)c(Cl)c(Cl)n1.O=C(O)c1cc(Cl)c(Cl)c(Cl)n1.
What is the InChIKey of 4,5,6-trichloropyridine-2-carbonyl chloride;4,5,6-trichloropyridine-2-carboxylic acid?
The InChIKey is BURLDSNJESMQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HCl4NO.C6H2Cl3NO2/c7-2-1-3(6(10)12)11-5(9)4(2)8;7-2-1-3(6(11)12)10-5(9)4(2)8/h1H;1H,(H,11,12).
What are the key properties of 4,5,6-trichloropyridine-2-carbonyl chloride;4,5,6-trichloropyridine-2-carboxylic acid?
4,5,6-trichloropyridine-2-carbonyl chloride;4,5,6-trichloropyridine-2-carboxylic acid has a molecular weight of 471.34 g/mol, XLogP of 6.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trichloropyridine-2-carbonyl chloride;4,5,6-trichloropyridine-2-carboxylic acid is sourced from PubChem (CID 157467811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).