ethyl 2-bromo-5-methyl-1-oxidopyridin-1-ium-3-carboxylate

C9H10BrNO3 — CID 54119857

IUPACethyl 2-bromo-5-methyl-1-oxidopyridin-1-ium-3-carboxylate
SMILESCCOC(=O)c1cc(C)c[n+]([O-])c1Br
InChIInChI=1S/C9H10BrNO3/c1-3-14-9(12)7-4-6(2)5-11(13)8(7)10/h4-5H,3H2,1-2H3
InChIKeyNMWVWLVZZTZIDV-UHFFFAOYSA-N
MW260.09 g/mol
LogP1.57
Rot. Bonds2

About ethyl 2-bromo-5-methyl-1-oxidopyridin-1-ium-3-carboxylate

ethyl 2-bromo-5-methyl-1-oxidopyridin-1-ium-3-carboxylate (PubChem CID 54119857) has the molecular formula C9H10BrNO3 and a molecular weight of 260.09 g/mol. Its IUPAC name is ethyl 2-bromo-5-methyl-1-oxidopyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-5-methyl-1-oxidopyridin-1-ium-3-carboxylate
PubChem CID54119857
Molecular FormulaC9H10BrNO3
Molecular Weight260.09 g/mol
Exact Mass258.98
IUPAC Nameethyl 2-bromo-5-methyl-1-oxidopyridin-1-ium-3-carboxylate
SMILESCCOC(=O)c1cc(C)c[n+]([O-])c1Br
InChIInChI=1S/C9H10BrNO3/c1-3-14-9(12)7-4-6(2)5-11(13)8(7)10/h4-5H,3H2,1-2H3
InChIKeyNMWVWLVZZTZIDV-UHFFFAOYSA-N
XLogP1.57
TPSA53.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.09
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-chloro-2-methyl-1-oxidopyridin-1-ium-3-carboxylate
CID 68864703
ethyl 2-bromo-3-chlorosulfonyl-5-methylbenzoate
CID 81223045
ethyl 2-bromo-5-sulfamoylbenzoate
CID 43828339
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
ethyl 3-chloro-1-methyl-2-oxidopyrazol-2-ium-4-carboxylate
CID 155629698
ethyl 2-(bromomethyl)-3-chloro-5-methylbenzoate
CID 156791237
ethyl 6-bromo-3-methylpyridazine-4-carboxylate
CID 162520168
ethyl 2-ethyl-3,5-dimethylbenzoate
CID 152572312
ethyl 2,3,5-tribromobenzoate
CID 112694304
ethyl 2,5-dibromo-4-propanoylbenzoate
CID 142541176
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-5-methyl-1-oxidopyridin-1-ium-3-carboxylate?
The IUPAC name of ethyl 2-bromo-5-methyl-1-oxidopyridin-1-ium-3-carboxylate (CID 54119857) is ethyl 2-bromo-5-methyl-1-oxidopyridin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl 2-bromo-5-methyl-1-oxidopyridin-1-ium-3-carboxylate?
The canonical SMILES for ethyl 2-bromo-5-methyl-1-oxidopyridin-1-ium-3-carboxylate is CCOC(=O)c1cc(C)c[n+]([O-])c1Br.
What is the InChIKey of ethyl 2-bromo-5-methyl-1-oxidopyridin-1-ium-3-carboxylate?
The InChIKey is NMWVWLVZZTZIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO3/c1-3-14-9(12)7-4-6(2)5-11(13)8(7)10/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 2-bromo-5-methyl-1-oxidopyridin-1-ium-3-carboxylate?
ethyl 2-bromo-5-methyl-1-oxidopyridin-1-ium-3-carboxylate has a molecular weight of 260.09 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-5-methyl-1-oxidopyridin-1-ium-3-carboxylate is sourced from PubChem (CID 54119857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).