methyl 3-bromo-5-methyl-6-oxo-1H-pyridine-2-carboxylate;methyl 5-methyl-6-oxo-1H-pyridine-2-carboxylate

C16H17BrN2O6 — CID 163503250

IUPACmethyl 3-bromo-5-methyl-6-oxo-1H-pyridine-2-carboxylate;methyl 5-methyl-6-oxo-1H-pyridine-2-carboxylate
SMILESCOC(=O)c1[nH]c(=O)c(C)cc1Br.COC(=O)c1ccc(C)c(=O)[nH]1
InChIInChI=1S/C8H8BrNO3.C8H9NO3/c1-4-3-5(9)6(8(12)13-2)10-7(4)11;1-5-3-4-6(8(11)12-2)9-7(5)10/h3H,1-2H3,(H,10,11);3-4H,1-2H3,(H,9,10)
InChIKeyCWNJCJHDYCTHMZ-UHFFFAOYSA-N
MW413.22 g/mol
LogP1.70
Rot. Bonds2

About methyl 3-bromo-5-methyl-6-oxo-1H-pyridine-2-carboxylate;methyl 5-methyl-6-oxo-1H-pyridine-2-carboxylate

methyl 3-bromo-5-methyl-6-oxo-1H-pyridine-2-carboxylate;methyl 5-methyl-6-oxo-1H-pyridine-2-carboxylate (PubChem CID 163503250) has the molecular formula C16H17BrN2O6 and a molecular weight of 413.22 g/mol. Its IUPAC name is methyl 3-bromo-5-methyl-6-oxo-1H-pyridine-2-carboxylate;methyl 5-methyl-6-oxo-1H-pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-5-methyl-6-oxo-1H-pyridine-2-carboxylate;methyl 5-methyl-6-oxo-1H-pyridine-2-carboxylate
PubChem CID163503250
Molecular FormulaC16H17BrN2O6
Molecular Weight413.22 g/mol
Exact Mass412.03
IUPAC Namemethyl 3-bromo-5-methyl-6-oxo-1H-pyridine-2-carboxylate;methyl 5-methyl-6-oxo-1H-pyridine-2-carboxylate
SMILESCOC(=O)c1[nH]c(=O)c(C)cc1Br.COC(=O)c1ccc(C)c(=O)[nH]1
InChIInChI=1S/C8H8BrNO3.C8H9NO3/c1-4-3-5(9)6(8(12)13-2)10-7(4)11;1-5-3-4-6(8(11)12-2)9-7(5)10/h3H,1-2H3,(H,10,11);3-4H,1-2H3,(H,9,10)
InChIKeyCWNJCJHDYCTHMZ-UHFFFAOYSA-N
XLogP1.70
TPSA118.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.22
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-bromo-5-methyl-6-oxo-1H-pyridine-2-carboxylate;methyl 5-methyl-6-oxo-1H-pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 3-bromo-5-methyl-6-oxo-1H-pyridine-2-carboxylate
CID 131508040
methyl 5-methyl-1-oxo-2H-isoquinoline-3-carboxylate
CID 114517663
methyl 5-(2-bromophenyl)-1H-pyrrole-2-carboxylate
CID 117222354
methyl 5-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylate
CID 130097203
methyl 5-(2,4-dichlorophenyl)-6-oxo-1H-pyridine-2-carboxylate
CID 133092788
methyl 6-oxo-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-carboxylate
CID 133091429
methyl 5-fluoro-1H-pyrrole-2-carboxylate
CID 118498377
methyl 5-(3-methylthiophen-2-yl)-1H-pyrrole-2-carboxylate
CID 141074208
methyl 7-methyl-1-oxo-2H-isoquinoline-3-carboxylate
CID 114517664
methyl 5-(2-methoxy-2-oxoacetyl)-1H-pyrrole-2-carboxylate
CID 44718745
methyl 4-bromo-5-nitro-1H-pyrrole-2-carboxylate
CID 67263141
methyl 4-methyl-1,5-dioxo-2H-2-benzazepine-3-carboxylate
CID 139182447

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-methyl-6-oxo-1H-pyridine-2-carboxylate;methyl 5-methyl-6-oxo-1H-pyridine-2-carboxylate?
The IUPAC name of methyl 3-bromo-5-methyl-6-oxo-1H-pyridine-2-carboxylate;methyl 5-methyl-6-oxo-1H-pyridine-2-carboxylate (CID 163503250) is methyl 3-bromo-5-methyl-6-oxo-1H-pyridine-2-carboxylate;methyl 5-methyl-6-oxo-1H-pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-bromo-5-methyl-6-oxo-1H-pyridine-2-carboxylate;methyl 5-methyl-6-oxo-1H-pyridine-2-carboxylate?
The canonical SMILES for methyl 3-bromo-5-methyl-6-oxo-1H-pyridine-2-carboxylate;methyl 5-methyl-6-oxo-1H-pyridine-2-carboxylate is COC(=O)c1[nH]c(=O)c(C)cc1Br.COC(=O)c1ccc(C)c(=O)[nH]1.
What is the InChIKey of methyl 3-bromo-5-methyl-6-oxo-1H-pyridine-2-carboxylate;methyl 5-methyl-6-oxo-1H-pyridine-2-carboxylate?
The InChIKey is CWNJCJHDYCTHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO3.C8H9NO3/c1-4-3-5(9)6(8(12)13-2)10-7(4)11;1-5-3-4-6(8(11)12-2)9-7(5)10/h3H,1-2H3,(H,10,11);3-4H,1-2H3,(H,9,10).
What are the key properties of methyl 3-bromo-5-methyl-6-oxo-1H-pyridine-2-carboxylate;methyl 5-methyl-6-oxo-1H-pyridine-2-carboxylate?
methyl 3-bromo-5-methyl-6-oxo-1H-pyridine-2-carboxylate;methyl 5-methyl-6-oxo-1H-pyridine-2-carboxylate has a molecular weight of 413.22 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-methyl-6-oxo-1H-pyridine-2-carboxylate;methyl 5-methyl-6-oxo-1H-pyridine-2-carboxylate is sourced from PubChem (CID 163503250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).