methyl 1-methylpyridin-1-ium-3-carboxylate bromide

C8H10BrNO2 — CID 117061302

IUPACmethyl 1-methylpyridin-1-ium-3-carboxylate bromide
SMILESCOC(=O)c1ccc[n+](C)c1.[Br-]
InChIInChI=1S/C8H10NO2.BrH/c1-9-5-3-4-7(6-9)8(10)11-2;/h3-6H,1-2H3;1H/q+1;/p-1
InChIKeyVRURDNOYANQBOS-UHFFFAOYSA-M
MW232.08 g/mol
LogP-2.70
Rot. Bonds1

About methyl 1-methylpyridin-1-ium-3-carboxylate bromide

methyl 1-methylpyridin-1-ium-3-carboxylate bromide (PubChem CID 117061302) has the molecular formula C8H10BrNO2 and a molecular weight of 232.08 g/mol. Its IUPAC name is methyl 1-methylpyridin-1-ium-3-carboxylate bromide.

Molecular Properties

Compound Namemethyl 1-methylpyridin-1-ium-3-carboxylate bromide
PubChem CID117061302
Molecular FormulaC8H10BrNO2
Molecular Weight232.08 g/mol
Exact Mass230.99
IUPAC Namemethyl 1-methylpyridin-1-ium-3-carboxylate bromide
SMILESCOC(=O)c1ccc[n+](C)c1.[Br-]
InChIInChI=1S/C8H10NO2.BrH/c1-9-5-3-4-7(6-9)8(10)11-2;/h3-6H,1-2H3;1H/q+1;/p-1
InChIKeyVRURDNOYANQBOS-UHFFFAOYSA-M
XLogP-2.70
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.08
LogP ≤ 5-2.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 1-methylpyridin-1-ium-3-carboxylate chloride
CID 3084022
methyl 1-(trideuteriomethyl)pyridin-1-ium-3-carboxylate
CID 14653361
propan-2-yl 1-methylpyridin-1-ium-3-carboxylate iodide
CID 24844699
carbanide;1-methylpyridin-1-ium-3-carboxylic acid
CID 167588121
methyl 3-[5-(1-methylpyridin-1-ium-3-yl)-1H-pyrrol-2-yl]benzoate
CID 132915371
but-2-enyl 1-methylpyridin-1-ium-3-carboxylate
CID 70623864
1-(1-methylpyridin-1-ium-3-yl)ethanone perchlorate
CID 44890118
[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl benzoate iodide
CID 138705862
[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl acetate
CID 138705846
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-methylpyridin-1-ium-3-carboxylate
CID 59745063

Frequently Asked Questions

What is the IUPAC name of methyl 1-methylpyridin-1-ium-3-carboxylate bromide?
The IUPAC name of methyl 1-methylpyridin-1-ium-3-carboxylate bromide (CID 117061302) is methyl 1-methylpyridin-1-ium-3-carboxylate bromide.
What is the SMILES notation for methyl 1-methylpyridin-1-ium-3-carboxylate bromide?
The canonical SMILES for methyl 1-methylpyridin-1-ium-3-carboxylate bromide is COC(=O)c1ccc[n+](C)c1.[Br-].
What is the InChIKey of methyl 1-methylpyridin-1-ium-3-carboxylate bromide?
The InChIKey is VRURDNOYANQBOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10NO2.BrH/c1-9-5-3-4-7(6-9)8(10)11-2;/h3-6H,1-2H3;1H/q+1;/p-1.
What are the key properties of methyl 1-methylpyridin-1-ium-3-carboxylate bromide?
methyl 1-methylpyridin-1-ium-3-carboxylate bromide has a molecular weight of 232.08 g/mol, XLogP of -2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methylpyridin-1-ium-3-carboxylate bromide is sourced from PubChem (CID 117061302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).