methyl 1-(bromomethyl)pyridin-1-ium-2-carboxylate

C8H9BrNO2+ — CID 840352

IUPACmethyl 1-(bromomethyl)pyridin-1-ium-2-carboxylate
SMILESCOC(=O)c1cccc[n+]1CBr
InChIInChI=1S/C8H9BrNO2/c1-12-8(11)7-4-2-3-5-10(7)6-9/h2-5H,6H2,1H3/q+1
InChIKeyPKGIKSBUNQSFAG-UHFFFAOYSA-N
MW231.07 g/mol
LogP1.11
Rot. Bonds2

About methyl 1-(bromomethyl)pyridin-1-ium-2-carboxylate

methyl 1-(bromomethyl)pyridin-1-ium-2-carboxylate (PubChem CID 840352) has the molecular formula C8H9BrNO2+ and a molecular weight of 231.07 g/mol. Its IUPAC name is methyl 1-(bromomethyl)pyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(bromomethyl)pyridin-1-ium-2-carboxylate
PubChem CID840352
Molecular FormulaC8H9BrNO2+
Molecular Weight231.07 g/mol
Exact Mass229.98
IUPAC Namemethyl 1-(bromomethyl)pyridin-1-ium-2-carboxylate
SMILESCOC(=O)c1cccc[n+]1CBr
InChIInChI=1S/C8H9BrNO2/c1-12-8(11)7-4-2-3-5-10(7)6-9/h2-5H,6H2,1H3/q+1
InChIKeyPKGIKSBUNQSFAG-UHFFFAOYSA-N
XLogP1.11
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.07
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 1-methylpyridin-1-ium-2-carboxylate;tetramethylphosphanium
CID 160932383
(2-acetylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-2-carboxylate;chloride
CID 158479221
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
ethane;methoxymethane;methyl benzoate
CID 90999424
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 3-(1-hydroxypyridin-1-ium-2-yl)benzoate
CID 59479374
CID 157228504
CID 157228504
dimethyl anthracene-9,10-dicarboxylate
CID 139057809
methyl benzoate;hydrate
CID 141218240
methyl 4-oxo-1H-pyrazin-4-ium-3-carboxylate
CID 123343306

Frequently Asked Questions

What is the IUPAC name of methyl 1-(bromomethyl)pyridin-1-ium-2-carboxylate?
The IUPAC name of methyl 1-(bromomethyl)pyridin-1-ium-2-carboxylate (CID 840352) is methyl 1-(bromomethyl)pyridin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 1-(bromomethyl)pyridin-1-ium-2-carboxylate?
The canonical SMILES for methyl 1-(bromomethyl)pyridin-1-ium-2-carboxylate is COC(=O)c1cccc[n+]1CBr.
What is the InChIKey of methyl 1-(bromomethyl)pyridin-1-ium-2-carboxylate?
The InChIKey is PKGIKSBUNQSFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrNO2/c1-12-8(11)7-4-2-3-5-10(7)6-9/h2-5H,6H2,1H3/q+1.
What are the key properties of methyl 1-(bromomethyl)pyridin-1-ium-2-carboxylate?
methyl 1-(bromomethyl)pyridin-1-ium-2-carboxylate has a molecular weight of 231.07 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(bromomethyl)pyridin-1-ium-2-carboxylate is sourced from PubChem (CID 840352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).