methyl 1-methylpyridin-1-ium-3-carboxylate chloride

C8H10ClNO2 — CID 3084022

IUPACmethyl 1-methylpyridin-1-ium-3-carboxylate chloride
SMILESCOC(=O)c1ccc[n+](C)c1.[Cl-]
InChIInChI=1S/C8H10NO2.ClH/c1-9-5-3-4-7(6-9)8(10)11-2;/h3-6H,1-2H3;1H/q+1;/p-1
InChIKeyYQHOHQYXUOJAQM-UHFFFAOYSA-M
MW187.63 g/mol
LogP-2.70
Rot. Bonds1

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

methyl 1-methylpyridin-1-ium-3-carboxylate chloride (PubChem CID 3084022) has the molecular formula C8H10ClNO2 and a molecular weight of 187.63 g/mol. Its IUPAC name is methyl 1-methylpyridin-1-ium-3-carboxylate chloride.

Molecular Properties

Compound Namemethyl 1-methylpyridin-1-ium-3-carboxylate chloride
PubChem CID3084022
Molecular FormulaC8H10ClNO2
Molecular Weight187.63 g/mol
Exact Mass187.04
IUPAC Namemethyl 1-methylpyridin-1-ium-3-carboxylate chloride
SMILESCOC(=O)c1ccc[n+](C)c1.[Cl-]
InChIInChI=1S/C8H10NO2.ClH/c1-9-5-3-4-7(6-9)8(10)11-2;/h3-6H,1-2H3;1H/q+1;/p-1
InChIKeyYQHOHQYXUOJAQM-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 ≤ 500187.63
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 bromide
CID 117061302
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 chloride?
The IUPAC name of methyl 1-methylpyridin-1-ium-3-carboxylate chloride (CID 3084022) is methyl 1-methylpyridin-1-ium-3-carboxylate chloride.
What is the SMILES notation for methyl 1-methylpyridin-1-ium-3-carboxylate chloride?
The canonical SMILES for methyl 1-methylpyridin-1-ium-3-carboxylate chloride is COC(=O)c1ccc[n+](C)c1.[Cl-].
What is the InChIKey of methyl 1-methylpyridin-1-ium-3-carboxylate chloride?
The InChIKey is YQHOHQYXUOJAQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10NO2.ClH/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 chloride?
methyl 1-methylpyridin-1-ium-3-carboxylate chloride has a molecular weight of 187.63 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 chloride is sourced from PubChem (CID 3084022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).