methyl 5-bromo-1-methyl-2-oxopyridine-3-carboxylate;methyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate

C15H14Br2N2O6 — CID 159612012

IUPACmethyl 5-bromo-1-methyl-2-oxopyridine-3-carboxylate;methyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c[nH]c1=O.COC(=O)c1cc(Br)cn(C)c1=O
InChIInChI=1S/C8H8BrNO3.C7H6BrNO3/c1-10-4-5(9)3-6(7(10)11)8(12)13-2;1-12-7(11)5-2-4(8)3-9-6(5)10/h3-4H,1-2H3;2-3H,1H3,(H,9,10)
InChIKeyMMUVUAMTZXITME-UHFFFAOYSA-N
MW478.09 g/mol
LogP1.86
Rot. Bonds2

About methyl 5-bromo-1-methyl-2-oxopyridine-3-carboxylate;methyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate

methyl 5-bromo-1-methyl-2-oxopyridine-3-carboxylate;methyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 159612012) has the molecular formula C15H14Br2N2O6 and a molecular weight of 478.09 g/mol. Its IUPAC name is methyl 5-bromo-1-methyl-2-oxopyridine-3-carboxylate;methyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-1-methyl-2-oxopyridine-3-carboxylate;methyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate
PubChem CID159612012
Molecular FormulaC15H14Br2N2O6
Molecular Weight478.09 g/mol
Exact Mass475.92
IUPAC Namemethyl 5-bromo-1-methyl-2-oxopyridine-3-carboxylate;methyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c[nH]c1=O.COC(=O)c1cc(Br)cn(C)c1=O
InChIInChI=1S/C8H8BrNO3.C7H6BrNO3/c1-10-4-5(9)3-6(7(10)11)8(12)13-2;1-12-7(11)5-2-4(8)3-9-6(5)10/h3-4H,1-2H3;2-3H,1H3,(H,9,10)
InChIKeyMMUVUAMTZXITME-UHFFFAOYSA-N
XLogP1.86
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.09
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-bromo-1-methyl-2-oxopyridine-3-carboxylate;methyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 5-bromo-2-oxo-1H-pyridine-3-carboxylate
CID 133056794
5-bromo-1-methyl-2-oxopyridine-3-carboxamide
CID 126648854
methyl 5-bromo-1-butyl-2-oxopyridine-3-carboxylate
CID 165416851
methyl 5-ethenyl-1-methyl-2-oxopyridine-3-carboxylate
CID 176972343
5-bromo-2-oxo-1H-pyridine-3-carboxylic acid;tert-butyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate
CID 159330570
methyl 5-bromo-1-(2-methylsulfonylethyl)-2-oxopyridine-3-carboxylate
CID 59353846
2-morpholin-4-ylethyl 5-bromo-1-methyl-2-oxopyridine-3-carboxylate
CID 68605488
methyl 1-benzyl-5-bromo-2-oxopyridine-3-carboxylate
CID 126648415
methyl 5-bromo-2-oxo-1-(2,2,3,3,3-pentafluoropropyl)pyridine-3-carboxylate
CID 165416862
methyl 5-bromo-1-(3-methylphenyl)-2-oxopyridine-3-carboxylate
CID 165416841
methyl 5-bromo-1-[(4-chlorophenyl)methyl]-2-oxopyridine-3-carboxylate
CID 69345221
methyl 5-bromo-2-oxo-1-(3-trimethylsilylprop-2-ynyl)pyridine-3-carboxylate
CID 170948677

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-1-methyl-2-oxopyridine-3-carboxylate;methyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-1-methyl-2-oxopyridine-3-carboxylate;methyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate (CID 159612012) is methyl 5-bromo-1-methyl-2-oxopyridine-3-carboxylate;methyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-1-methyl-2-oxopyridine-3-carboxylate;methyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-1-methyl-2-oxopyridine-3-carboxylate;methyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate is COC(=O)c1cc(Br)c[nH]c1=O.COC(=O)c1cc(Br)cn(C)c1=O.
What is the InChIKey of methyl 5-bromo-1-methyl-2-oxopyridine-3-carboxylate;methyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is MMUVUAMTZXITME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO3.C7H6BrNO3/c1-10-4-5(9)3-6(7(10)11)8(12)13-2;1-12-7(11)5-2-4(8)3-9-6(5)10/h3-4H,1-2H3;2-3H,1H3,(H,9,10).
What are the key properties of methyl 5-bromo-1-methyl-2-oxopyridine-3-carboxylate;methyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate?
methyl 5-bromo-1-methyl-2-oxopyridine-3-carboxylate;methyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 478.09 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-1-methyl-2-oxopyridine-3-carboxylate;methyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 159612012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).