methyl 5,6-bis(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylate

C19H5Cl10NO2 — CID 134635394

IUPACmethyl 5,6-bis(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)n1
InChIInChI=1S/C19H5Cl10NO2/c1-32-19(31)5-3-2-4(6-8(20)12(24)16(28)13(25)9(6)21)18(30-5)7-10(22)14(26)17(29)15(27)11(7)23/h2-3H,1H3
InChIKeyIXTSVBIVGCGGIV-UHFFFAOYSA-N
MW633.78 g/mol
LogP10.74
Rot. Bonds3

About methyl 5,6-bis(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylate

methyl 5,6-bis(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylate (PubChem CID 134635394) has the molecular formula C19H5Cl10NO2 and a molecular weight of 633.78 g/mol. Its IUPAC name is methyl 5,6-bis(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5,6-bis(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylate
PubChem CID134635394
Molecular FormulaC19H5Cl10NO2
Molecular Weight633.78 g/mol
Exact Mass628.72
IUPAC Namemethyl 5,6-bis(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)n1
InChIInChI=1S/C19H5Cl10NO2/c1-32-19(31)5-3-2-4(6-8(20)12(24)16(28)13(25)9(6)21)18(30-5)7-10(22)14(26)17(29)15(27)11(7)23/h2-3H,1H3
InChIKeyIXTSVBIVGCGGIV-UHFFFAOYSA-N
XLogP10.74
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.78
LogP ≤ 510.74
H-Bond Donors ≤ 50
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

methyl 6-methoxy-5-(2,3,4-trichlorophenyl)pyridine-2-carboxylate
CID 134636682
methyl 6-chloro-5-(2,4,6-trichlorophenyl)pyridine-2-carboxylate
CID 134636636
methyl 5-amino-6-(2,3,5-trichlorophenyl)pyridine-2-carboxylate
CID 133087058
methyl 5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyridine-2-carboxylate
CID 10126602
methyl 6-fluoro-5-(2,3,5-trichlorophenyl)pyridine-2-carboxylate
CID 133090472
methyl 5-fluoro-6-(3,4,5-trichlorophenyl)pyridine-2-carboxylate
CID 134636661
methyl 6-chloro-2-(2,3,4,5,6-pentachlorophenyl)pyridine-3-carboxylate
CID 134637790
6-methoxy-5-(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylic acid
CID 134631383
methyl 3,5-bis(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylate
CID 134634790
methyl 7-chloro-8-methylquinoline-2-carboxylate
CID 102941507
methyl 7-chloro-8-fluoroquinoline-2-carboxylate
CID 102941458
methyl 3-chlorothieno[3,2-b]pyridine-5-carboxylate
CID 18950577

Frequently Asked Questions

What is the IUPAC name of methyl 5,6-bis(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylate?
The IUPAC name of methyl 5,6-bis(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylate (CID 134635394) is methyl 5,6-bis(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5,6-bis(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 5,6-bis(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylate is COC(=O)c1ccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)n1.
What is the InChIKey of methyl 5,6-bis(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylate?
The InChIKey is IXTSVBIVGCGGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H5Cl10NO2/c1-32-19(31)5-3-2-4(6-8(20)12(24)16(28)13(25)9(6)21)18(30-5)7-10(22)14(26)17(29)15(27)11(7)23/h2-3H,1H3.
What are the key properties of methyl 5,6-bis(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylate?
methyl 5,6-bis(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylate has a molecular weight of 633.78 g/mol, XLogP of 10.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,6-bis(2,3,4,5,6-pentachlorophenyl)pyridine-2-carboxylate is sourced from PubChem (CID 134635394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).