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

C8H8BrNO3 — CID 131508040

IUPACmethyl 3-bromo-5-methyl-6-oxo-1H-pyridine-2-carboxylate
SMILESCOC(=O)c1[nH]c(=O)c(C)cc1Br
InChIInChI=1S/C8H8BrNO3/c1-4-3-5(9)6(8(12)13-2)10-7(4)11/h3H,1-2H3,(H,10,11)
InChIKeyVBNJLKINUOLHFB-UHFFFAOYSA-N
MW246.06 g/mol
LogP1.23
Rot. Bonds1

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

methyl 3-bromo-5-methyl-6-oxo-1H-pyridine-2-carboxylate (PubChem CID 131508040) has the molecular formula C8H8BrNO3 and a molecular weight of 246.06 g/mol. Its IUPAC name is methyl 3-bromo-5-methyl-6-oxo-1H-pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-5-methyl-6-oxo-1H-pyridine-2-carboxylate
PubChem CID131508040
Molecular FormulaC8H8BrNO3
Molecular Weight246.06 g/mol
Exact Mass244.97
IUPAC Namemethyl 3-bromo-5-methyl-6-oxo-1H-pyridine-2-carboxylate
SMILESCOC(=O)c1[nH]c(=O)c(C)cc1Br
InChIInChI=1S/C8H8BrNO3/c1-4-3-5(9)6(8(12)13-2)10-7(4)11/h3H,1-2H3,(H,10,11)
InChIKeyVBNJLKINUOLHFB-UHFFFAOYSA-N
XLogP1.23
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.06
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-methyl-6-oxo-1H-pyridine-2-carboxylate?
The IUPAC name of methyl 3-bromo-5-methyl-6-oxo-1H-pyridine-2-carboxylate (CID 131508040) is methyl 3-bromo-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?
The canonical SMILES for methyl 3-bromo-5-methyl-6-oxo-1H-pyridine-2-carboxylate is COC(=O)c1[nH]c(=O)c(C)cc1Br.
What is the InChIKey of methyl 3-bromo-5-methyl-6-oxo-1H-pyridine-2-carboxylate?
The InChIKey is VBNJLKINUOLHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO3/c1-4-3-5(9)6(8(12)13-2)10-7(4)11/h3H,1-2H3,(H,10,11).
What are the key properties of methyl 3-bromo-5-methyl-6-oxo-1H-pyridine-2-carboxylate?
methyl 3-bromo-5-methyl-6-oxo-1H-pyridine-2-carboxylate has a molecular weight of 246.06 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-methyl-6-oxo-1H-pyridine-2-carboxylate is sourced from PubChem (CID 131508040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).