methyl 5-bromo-1-(2-methylsulfonylethyl)-2-oxopyridine-3-carboxylate

C10H12BrNO5S — CID 59353846

IUPACmethyl 5-bromo-1-(2-methylsulfonylethyl)-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cn(CCS(C)(=O)=O)c1=O
InChIInChI=1S/C10H12BrNO5S/c1-17-10(14)8-5-7(11)6-12(9(8)13)3-4-18(2,15)16/h5-6H,3-4H2,1-2H3
InChIKeyANEYJLAPPMXXNX-UHFFFAOYSA-N
MW338.18 g/mol
LogP0.44
Rot. Bonds4

About methyl 5-bromo-1-(2-methylsulfonylethyl)-2-oxopyridine-3-carboxylate

methyl 5-bromo-1-(2-methylsulfonylethyl)-2-oxopyridine-3-carboxylate (PubChem CID 59353846) has the molecular formula C10H12BrNO5S and a molecular weight of 338.18 g/mol. Its IUPAC name is methyl 5-bromo-1-(2-methylsulfonylethyl)-2-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-1-(2-methylsulfonylethyl)-2-oxopyridine-3-carboxylate
PubChem CID59353846
Molecular FormulaC10H12BrNO5S
Molecular Weight338.18 g/mol
Exact Mass336.96
IUPAC Namemethyl 5-bromo-1-(2-methylsulfonylethyl)-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cn(CCS(C)(=O)=O)c1=O
InChIInChI=1S/C10H12BrNO5S/c1-17-10(14)8-5-7(11)6-12(9(8)13)3-4-18(2,15)16/h5-6H,3-4H2,1-2H3
InChIKeyANEYJLAPPMXXNX-UHFFFAOYSA-N
XLogP0.44
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-bromo-1-butyl-2-oxopyridine-3-carboxylate
CID 165416851
methyl 5-bromo-2-oxo-1-(2,2,3,3,3-pentafluoropropyl)pyridine-3-carboxylate
CID 165416862
methyl 1-benzyl-5-bromo-2-oxopyridine-3-carboxylate
CID 126648415
methyl 5-bromo-2-oxo-1-(3-trimethylsilylprop-2-ynyl)pyridine-3-carboxylate
CID 170948677
methyl 5-bromo-1-[(4-chlorophenyl)methyl]-2-oxopyridine-3-carboxylate
CID 69345221
5-bromo-2-oxo-1-propylpyridine-3-carboxylic acid
CID 131629778
methyl 5-bromo-1-methyl-2-oxopyridine-3-carboxylate;methyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate
CID 159612012
methyl 5-bromo-1-(3-methylphenyl)-2-oxopyridine-3-carboxylate
CID 165416841
5-bromo-2-oxo-1-(2-phenylethyl)pyridine-3-carboxylic acid
CID 165416856
methyl 2-amino-6-bromo-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
CID 82555209
methyl 1-(2-amino-2-oxoethyl)-4-bromopyrrole-2-carboxylate
CID 162514147
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-1-(2-methylsulfonylethyl)-2-oxopyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-1-(2-methylsulfonylethyl)-2-oxopyridine-3-carboxylate (CID 59353846) is methyl 5-bromo-1-(2-methylsulfonylethyl)-2-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-1-(2-methylsulfonylethyl)-2-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-1-(2-methylsulfonylethyl)-2-oxopyridine-3-carboxylate is COC(=O)c1cc(Br)cn(CCS(C)(=O)=O)c1=O.
What is the InChIKey of methyl 5-bromo-1-(2-methylsulfonylethyl)-2-oxopyridine-3-carboxylate?
The InChIKey is ANEYJLAPPMXXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO5S/c1-17-10(14)8-5-7(11)6-12(9(8)13)3-4-18(2,15)16/h5-6H,3-4H2,1-2H3.
What are the key properties of methyl 5-bromo-1-(2-methylsulfonylethyl)-2-oxopyridine-3-carboxylate?
methyl 5-bromo-1-(2-methylsulfonylethyl)-2-oxopyridine-3-carboxylate has a molecular weight of 338.18 g/mol, XLogP of 0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-1-(2-methylsulfonylethyl)-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 59353846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).