methyl 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate

C15H13Cl2NO3 — CID 129080069

IUPACmethyl 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]c1C
InChIInChI=1S/C15H13Cl2NO3/c1-8-11(15(20)21-2)7-10(14(19)18-8)5-9-3-4-12(16)13(17)6-9/h3-4,6-7H,5H2,1-2H3,(H,18,19)
InChIKeyLDKASCPPJAGYRB-UHFFFAOYSA-N
MW326.18 g/mol
LogP3.37
Rot. Bonds3

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

methyl 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 129080069) has the molecular formula C15H13Cl2NO3 and a molecular weight of 326.18 g/mol. Its IUPAC name is methyl 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
PubChem CID129080069
Molecular FormulaC15H13Cl2NO3
Molecular Weight326.18 g/mol
Exact Mass325.03
IUPAC Namemethyl 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]c1C
InChIInChI=1S/C15H13Cl2NO3/c1-8-11(15(20)21-2)7-10(14(19)18-8)5-9-3-4-12(16)13(17)6-9/h3-4,6-7H,5H2,1-2H3,(H,18,19)
InChIKeyLDKASCPPJAGYRB-UHFFFAOYSA-N
XLogP3.37
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate (CID 129080069) is methyl 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate is COC(=O)c1cc(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]c1C.
What is the InChIKey of methyl 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is LDKASCPPJAGYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO3/c1-8-11(15(20)21-2)7-10(14(19)18-8)5-9-3-4-12(16)13(17)6-9/h3-4,6-7H,5H2,1-2H3,(H,18,19).
What are the key properties of methyl 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate?
methyl 5-[(3,4-dichlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 326.18 g/mol, XLogP of 3.37, 3 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)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 129080069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).