ethyl 3-cyano-6-methyl-2-methylsulfonylpyridine-4-carboxylate

C11H12N2O4S — CID 2726220

IUPACethyl 3-cyano-6-methyl-2-methylsulfonylpyridine-4-carboxylate
SMILESCCOC(=O)c1cc(C)nc(S(C)(=O)=O)c1C#N
InChIInChI=1S/C11H12N2O4S/c1-4-17-11(14)8-5-7(2)13-10(9(8)6-12)18(3,15)16/h5H,4H2,1-3H3
InChIKeyJIIZVTBDMLWLFG-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.84
Rot. Bonds3

About ethyl 3-cyano-6-methyl-2-methylsulfonylpyridine-4-carboxylate

ethyl 3-cyano-6-methyl-2-methylsulfonylpyridine-4-carboxylate (PubChem CID 2726220) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is ethyl 3-cyano-6-methyl-2-methylsulfonylpyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-6-methyl-2-methylsulfonylpyridine-4-carboxylate
PubChem CID2726220
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Nameethyl 3-cyano-6-methyl-2-methylsulfonylpyridine-4-carboxylate
SMILESCCOC(=O)c1cc(C)nc(S(C)(=O)=O)c1C#N
InChIInChI=1S/C11H12N2O4S/c1-4-17-11(14)8-5-7(2)13-10(9(8)6-12)18(3,15)16/h5H,4H2,1-3H3
InChIKeyJIIZVTBDMLWLFG-UHFFFAOYSA-N
XLogP0.84
TPSA97.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-6-methyl-2-methylsulfonylpyridine-4-carboxylate?
The IUPAC name of ethyl 3-cyano-6-methyl-2-methylsulfonylpyridine-4-carboxylate (CID 2726220) is ethyl 3-cyano-6-methyl-2-methylsulfonylpyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-cyano-6-methyl-2-methylsulfonylpyridine-4-carboxylate?
The canonical SMILES for ethyl 3-cyano-6-methyl-2-methylsulfonylpyridine-4-carboxylate is CCOC(=O)c1cc(C)nc(S(C)(=O)=O)c1C#N.
What is the InChIKey of ethyl 3-cyano-6-methyl-2-methylsulfonylpyridine-4-carboxylate?
The InChIKey is JIIZVTBDMLWLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-4-17-11(14)8-5-7(2)13-10(9(8)6-12)18(3,15)16/h5H,4H2,1-3H3.
What are the key properties of ethyl 3-cyano-6-methyl-2-methylsulfonylpyridine-4-carboxylate?
ethyl 3-cyano-6-methyl-2-methylsulfonylpyridine-4-carboxylate has a molecular weight of 268.29 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-6-methyl-2-methylsulfonylpyridine-4-carboxylate is sourced from PubChem (CID 2726220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).