methyl 6-oxo-5-(2,3,4-trichlorophenyl)-1H-pyridine-2-carboxylate

C13H8Cl3NO3 — CID 133092499

IUPACmethyl 6-oxo-5-(2,3,4-trichlorophenyl)-1H-pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2Cl)c(=O)[nH]1
InChIInChI=1S/C13H8Cl3NO3/c1-20-13(19)9-5-3-7(12(18)17-9)6-2-4-8(14)11(16)10(6)15/h2-5H,1H3,(H,17,18)
InChIKeyDZNIIXHILRAIJC-UHFFFAOYSA-N
MW332.57 g/mol
LogP3.79
Rot. Bonds2

About methyl 6-oxo-5-(2,3,4-trichlorophenyl)-1H-pyridine-2-carboxylate

methyl 6-oxo-5-(2,3,4-trichlorophenyl)-1H-pyridine-2-carboxylate (PubChem CID 133092499) has the molecular formula C13H8Cl3NO3 and a molecular weight of 332.57 g/mol. Its IUPAC name is methyl 6-oxo-5-(2,3,4-trichlorophenyl)-1H-pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxo-5-(2,3,4-trichlorophenyl)-1H-pyridine-2-carboxylate
PubChem CID133092499
Molecular FormulaC13H8Cl3NO3
Molecular Weight332.57 g/mol
Exact Mass330.96
IUPAC Namemethyl 6-oxo-5-(2,3,4-trichlorophenyl)-1H-pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2Cl)c(=O)[nH]1
InChIInChI=1S/C13H8Cl3NO3/c1-20-13(19)9-5-3-7(12(18)17-9)6-2-4-8(14)11(16)10(6)15/h2-5H,1H3,(H,17,18)
InChIKeyDZNIIXHILRAIJC-UHFFFAOYSA-N
XLogP3.79
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.57
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 6,8-dichloro-1,2-dihydro-1-oxoisoquinoline-3-carboxylate
CID 71283467
Methyl 6,7-dichloro-1-oxo-1,2-dihydroisoquinoline-3-carboxylate
CID 129872156
Ethyl 2-[(2,4-dichlorobenzoyl)amino]-3-methylbut-2-enoate
CID 13689931
2-(2,4-dichlorophenyl)-N-(5-oxo-2H-furan-3-yl)acetamide
CID 54523275
2-(3,4-dichlorophenyl)-N-(5-oxo-2H-furan-3-yl)acetamide
CID 57022206
Methyl 2-[(2,6-dichlorobenzoyl)amino]prop-2-enoate
CID 58915057
Ethyl 7-amino-2-[(3,4-dichlorobenzoyl)amino]-7-oxohept-2-enoate
CID 69590950
methyl 6-chloro-1-oxo-2H-isoquinoline-3-carboxylate
CID 71283676
methyl 5-[(2,5-dichlorophenyl)methyl]-6-oxo-1H-pyridine-2-carboxylate
CID 89646479
methyl 5-(4-chlorophenyl)-6-oxo-1H-pyridine-2-carboxylate
CID 125488729
methyl 5-[(2,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 129080061
methyl 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 129080069

Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-5-(2,3,4-trichlorophenyl)-1H-pyridine-2-carboxylate?
The IUPAC name of methyl 6-oxo-5-(2,3,4-trichlorophenyl)-1H-pyridine-2-carboxylate (CID 133092499) is methyl 6-oxo-5-(2,3,4-trichlorophenyl)-1H-pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-oxo-5-(2,3,4-trichlorophenyl)-1H-pyridine-2-carboxylate?
The canonical SMILES for methyl 6-oxo-5-(2,3,4-trichlorophenyl)-1H-pyridine-2-carboxylate is COC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2Cl)c(=O)[nH]1.
What is the InChIKey of methyl 6-oxo-5-(2,3,4-trichlorophenyl)-1H-pyridine-2-carboxylate?
The InChIKey is DZNIIXHILRAIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3NO3/c1-20-13(19)9-5-3-7(12(18)17-9)6-2-4-8(14)11(16)10(6)15/h2-5H,1H3,(H,17,18).
What are the key properties of methyl 6-oxo-5-(2,3,4-trichlorophenyl)-1H-pyridine-2-carboxylate?
methyl 6-oxo-5-(2,3,4-trichlorophenyl)-1H-pyridine-2-carboxylate has a molecular weight of 332.57 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-5-(2,3,4-trichlorophenyl)-1H-pyridine-2-carboxylate is sourced from PubChem (CID 133092499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).