methyl 3-bromo-6-oxo-3H-pyridine-4-carboxylate

C7H6BrNO3 — CID 74418441

IUPACmethyl 3-bromo-6-oxo-3H-pyridine-4-carboxylate
SMILESCOC(=O)C1=CC(=O)N=CC1Br
InChIInChI=1S/C7H6BrNO3/c1-12-7(11)4-2-6(10)9-3-5(4)8/h2-3,5H,1H3
InChIKeyMWWXZCHAMTXUQV-UHFFFAOYSA-N
MW232.03 g/mol
LogP0.46
Rot. Bonds1

About methyl 3-bromo-6-oxo-3H-pyridine-4-carboxylate

methyl 3-bromo-6-oxo-3H-pyridine-4-carboxylate (PubChem CID 74418441) has the molecular formula C7H6BrNO3 and a molecular weight of 232.03 g/mol. Its IUPAC name is methyl 3-bromo-6-oxo-3H-pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-6-oxo-3H-pyridine-4-carboxylate
PubChem CID74418441
Molecular FormulaC7H6BrNO3
Molecular Weight232.03 g/mol
Exact Mass230.95
IUPAC Namemethyl 3-bromo-6-oxo-3H-pyridine-4-carboxylate
SMILESCOC(=O)C1=CC(=O)N=CC1Br
InChIInChI=1S/C7H6BrNO3/c1-12-7(11)4-2-6(10)9-3-5(4)8/h2-3,5H,1H3
InChIKeyMWWXZCHAMTXUQV-UHFFFAOYSA-N
XLogP0.46
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.03
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

dimethyl (1S,2R,6R,7S)-6,7-dihydroxy-5,8,11,12-tetraoxotricyclo[5.3.1.12,6]dodeca-3,9-diene-3,10-dicarboxylate
CID 10737472
methyl (6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclohexene-1-carboxylate
CID 134964315
tetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate
CID 101243540
dimethyl 6-bromo-3-methylcyclohexa-1,4-diene-1,3-dicarboxylate
CID 10661068
methyl 3,4-dimethylcyclobutene-1-carboxylate
CID 12523848
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 5-iodo-4-oxo-5H-pyrimidine-2-carboxylate
CID 77122222
dimethyl cyclopent-2-ene-1,2-dicarboxylate
CID 14936178
methyl 2-methyl-2,5-dihydrothiophene-3-carboxylate
CID 141155495
methyl (3'aS,7'aS)-6'-oxospiro[1,3-dioxolane-2,1'-3,3a,7,7a-tetrahydro-2H-indene]-4'-carboxylate
CID 10879575
methyl 5-ethylcyclopenta-1,3-diene-1-carboxylate
CID 176533311
methyl 3-methyl-3H-azepine-7-carboxylate
CID 134384068

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-6-oxo-3H-pyridine-4-carboxylate?
The IUPAC name of methyl 3-bromo-6-oxo-3H-pyridine-4-carboxylate (CID 74418441) is methyl 3-bromo-6-oxo-3H-pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-bromo-6-oxo-3H-pyridine-4-carboxylate?
The canonical SMILES for methyl 3-bromo-6-oxo-3H-pyridine-4-carboxylate is COC(=O)C1=CC(=O)N=CC1Br.
What is the InChIKey of methyl 3-bromo-6-oxo-3H-pyridine-4-carboxylate?
The InChIKey is MWWXZCHAMTXUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO3/c1-12-7(11)4-2-6(10)9-3-5(4)8/h2-3,5H,1H3.
What are the key properties of methyl 3-bromo-6-oxo-3H-pyridine-4-carboxylate?
methyl 3-bromo-6-oxo-3H-pyridine-4-carboxylate has a molecular weight of 232.03 g/mol, XLogP of 0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-6-oxo-3H-pyridine-4-carboxylate is sourced from PubChem (CID 74418441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).