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

C13H9Cl2NO3 — CID 133092802

IUPACmethyl 5-(3,4-dichlorophenyl)-6-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c[nH]c(=O)c(-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C13H9Cl2NO3/c1-19-13(18)8-4-9(12(17)16-6-8)7-2-3-10(14)11(15)5-7/h2-6H,1H3,(H,16,17)
InChIKeyBCYAHYFAFYZLCJ-UHFFFAOYSA-N
MW298.13 g/mol
LogP3.14
Rot. Bonds2

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

methyl 5-(3,4-dichlorophenyl)-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 133092802) has the molecular formula C13H9Cl2NO3 and a molecular weight of 298.13 g/mol. Its IUPAC name is methyl 5-(3,4-dichlorophenyl)-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3,4-dichlorophenyl)-6-oxo-1H-pyridine-3-carboxylate
PubChem CID133092802
Molecular FormulaC13H9Cl2NO3
Molecular Weight298.13 g/mol
Exact Mass297.00
IUPAC Namemethyl 5-(3,4-dichlorophenyl)-6-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c[nH]c(=O)c(-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C13H9Cl2NO3/c1-19-13(18)8-4-9(12(17)16-6-8)7-2-3-10(14)11(15)5-7/h2-6H,1H3,(H,16,17)
InChIKeyBCYAHYFAFYZLCJ-UHFFFAOYSA-N
XLogP3.14
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.13
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 6-oxo-5-pyridin-3-yl-1H-pyridine-3-carboxylate
CID 46317623
methyl 6-oxo-5-(2,3,5-trichlorophenyl)-1H-pyridine-3-carboxylate
CID 133092680
methyl 4-(3,4-dichlorophenyl)benzoate
CID 18526057
methyl 6-chloro-3-(3,4-dichlorophenyl)pyridine-2-carboxylate
CID 133088044
4-(2-chloro-5-methoxycarbonylphenyl)benzoic acid
CID 53218456
methyl 2-oxo-5-(2,4,5-trichlorophenyl)-1H-pyridine-3-carboxylate
CID 133091433
5-(2-fluoro-5-methoxycarbonylphenyl)-6-oxo-1H-pyridine-3-carboxylic acid
CID 53224136
methyl 4-[4-(3,4-dichlorobenzoyl)benzoyl]benzoate
CID 10409472
methyl 5-methyl-1H-pyrrole-3-carboxylate
CID 3831101
methyl 3-(3-chloro-6-oxo-1H-pyridazin-4-yl)benzoate
CID 129057278
methyl 5-(2,4-dichlorophenyl)-2-oxo-1H-pyridine-3-carboxylate
CID 133093032
methyl 4-(3-chloro-4-fluorophenyl)-3-fluorobenzoate
CID 75488399

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,4-dichlorophenyl)-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 5-(3,4-dichlorophenyl)-6-oxo-1H-pyridine-3-carboxylate (CID 133092802) is methyl 5-(3,4-dichlorophenyl)-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(3,4-dichlorophenyl)-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 5-(3,4-dichlorophenyl)-6-oxo-1H-pyridine-3-carboxylate is COC(=O)c1c[nH]c(=O)c(-c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of methyl 5-(3,4-dichlorophenyl)-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is BCYAHYFAFYZLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO3/c1-19-13(18)8-4-9(12(17)16-6-8)7-2-3-10(14)11(15)5-7/h2-6H,1H3,(H,16,17).
What are the key properties of methyl 5-(3,4-dichlorophenyl)-6-oxo-1H-pyridine-3-carboxylate?
methyl 5-(3,4-dichlorophenyl)-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 298.13 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,4-dichlorophenyl)-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 133092802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).