methyl 3-methylpyridin-1-ium-1-carboxylate;hydrobromide

C8H11BrNO2+ — CID 126957621

IUPACmethyl 3-methylpyridin-1-ium-1-carboxylate;hydrobromide
SMILESBr.COC(=O)[n+]1cccc(C)c1
InChIInChI=1S/C8H10NO2.BrH/c1-7-4-3-5-9(6-7)8(10)11-2;/h3-6H,1-2H3;1H/q+1;
InChIKeyZSNAPYVDKJWCCN-UHFFFAOYSA-N
MW233.09 g/mol
LogP1.47
Rot. Bonds

About methyl 3-methylpyridin-1-ium-1-carboxylate;hydrobromide

methyl 3-methylpyridin-1-ium-1-carboxylate;hydrobromide (PubChem CID 126957621) has the molecular formula C8H11BrNO2+ and a molecular weight of 233.09 g/mol. Its IUPAC name is methyl 3-methylpyridin-1-ium-1-carboxylate;hydrobromide.

Molecular Properties

Compound Namemethyl 3-methylpyridin-1-ium-1-carboxylate;hydrobromide
PubChem CID126957621
Molecular FormulaC8H11BrNO2+
Molecular Weight233.09 g/mol
Exact Mass232.00
IUPAC Namemethyl 3-methylpyridin-1-ium-1-carboxylate;hydrobromide
SMILESBr.COC(=O)[n+]1cccc(C)c1
InChIInChI=1S/C8H10NO2.BrH/c1-7-4-3-5-9(6-7)8(10)11-2;/h3-6H,1-2H3;1H/q+1;
InChIKeyZSNAPYVDKJWCCN-UHFFFAOYSA-N
XLogP1.47
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.09
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-methoxypyridin-1-ium-1-carboxylate chloride
CID 15013823
ethyl 3-chloropyridin-1-ium-1-carboxylate
CID 15013822
(Z)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N,3-diphenylprop-2-enethioamide
CID 135890664
N-[(Z)-1-(3-methylpyridin-1-ium-1-yl)ethylideneamino]benzenesulfonamide
CID 87278661
cobalt(2+);hexakis(1-hydroxy-3-methylpyridin-1-ium)
CID 5148689
3-(3-methylpyridin-1-ium-1-yl)prop-2-enoic acid
CID 4063756
furan-2-yl-(3-methylpyridin-1-ium-1-yl)methanethione
CID 101216801
1-ethyl-3-methylpyridin-1-ium acetate
CID 171570517
1-methoxy-3-methylpyridin-1-ium;methyl sulfate
CID 22168441
2-methoxy-2-oxoacetic acid;toluene
CID 159263355
1-fluoro-3-methylpyridin-1-ium
CID 13182880
(Z)-N-(4-chlorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide
CID 135928655

Frequently Asked Questions

What is the IUPAC name of methyl 3-methylpyridin-1-ium-1-carboxylate;hydrobromide?
The IUPAC name of methyl 3-methylpyridin-1-ium-1-carboxylate;hydrobromide (CID 126957621) is methyl 3-methylpyridin-1-ium-1-carboxylate;hydrobromide.
What is the SMILES notation for methyl 3-methylpyridin-1-ium-1-carboxylate;hydrobromide?
The canonical SMILES for methyl 3-methylpyridin-1-ium-1-carboxylate;hydrobromide is Br.COC(=O)[n+]1cccc(C)c1.
What is the InChIKey of methyl 3-methylpyridin-1-ium-1-carboxylate;hydrobromide?
The InChIKey is ZSNAPYVDKJWCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10NO2.BrH/c1-7-4-3-5-9(6-7)8(10)11-2;/h3-6H,1-2H3;1H/q+1;.
What are the key properties of methyl 3-methylpyridin-1-ium-1-carboxylate;hydrobromide?
methyl 3-methylpyridin-1-ium-1-carboxylate;hydrobromide has a molecular weight of 233.09 g/mol, XLogP of 1.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylpyridin-1-ium-1-carboxylate;hydrobromide is sourced from PubChem (CID 126957621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).