ethyl 4,5-dichloro-1-methyl-6-oxopyridine-3-carboxylate

C9H9Cl2NO3 — CID 11687446

IUPACethyl 4,5-dichloro-1-methyl-6-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1cn(C)c(=O)c(Cl)c1Cl
InChIInChI=1S/C9H9Cl2NO3/c1-3-15-9(14)5-4-12(2)8(13)7(11)6(5)10/h4H,3H2,1-2H3
InChIKeyXVWBNMBDIHGHCA-UHFFFAOYSA-N
MW250.08 g/mol
LogP1.87
Rot. Bonds2

About ethyl 4,5-dichloro-1-methyl-6-oxopyridine-3-carboxylate

ethyl 4,5-dichloro-1-methyl-6-oxopyridine-3-carboxylate (PubChem CID 11687446) has the molecular formula C9H9Cl2NO3 and a molecular weight of 250.08 g/mol. Its IUPAC name is ethyl 4,5-dichloro-1-methyl-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dichloro-1-methyl-6-oxopyridine-3-carboxylate
PubChem CID11687446
Molecular FormulaC9H9Cl2NO3
Molecular Weight250.08 g/mol
Exact Mass249.00
IUPAC Nameethyl 4,5-dichloro-1-methyl-6-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1cn(C)c(=O)c(Cl)c1Cl
InChIInChI=1S/C9H9Cl2NO3/c1-3-15-9(14)5-4-12(2)8(13)7(11)6(5)10/h4H,3H2,1-2H3
InChIKeyXVWBNMBDIHGHCA-UHFFFAOYSA-N
XLogP1.87
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.08
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dichloro-1-methyl-6-oxopyridine-3-carboxylate?
The IUPAC name of ethyl 4,5-dichloro-1-methyl-6-oxopyridine-3-carboxylate (CID 11687446) is ethyl 4,5-dichloro-1-methyl-6-oxopyridine-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dichloro-1-methyl-6-oxopyridine-3-carboxylate?
The canonical SMILES for ethyl 4,5-dichloro-1-methyl-6-oxopyridine-3-carboxylate is CCOC(=O)c1cn(C)c(=O)c(Cl)c1Cl.
What is the InChIKey of ethyl 4,5-dichloro-1-methyl-6-oxopyridine-3-carboxylate?
The InChIKey is XVWBNMBDIHGHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO3/c1-3-15-9(14)5-4-12(2)8(13)7(11)6(5)10/h4H,3H2,1-2H3.
What are the key properties of ethyl 4,5-dichloro-1-methyl-6-oxopyridine-3-carboxylate?
ethyl 4,5-dichloro-1-methyl-6-oxopyridine-3-carboxylate has a molecular weight of 250.08 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dichloro-1-methyl-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 11687446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).