methyl 1-amino-3-methylpyridin-1-ium-4-carboxylate

C8H11N2O2+ — CID 67968028

IUPACmethyl 1-amino-3-methylpyridin-1-ium-4-carboxylate
SMILESCOC(=O)c1cc[n+](N)cc1C
InChIInChI=1S/C8H10N2O2/c1-6-5-10(9)4-3-7(6)8(11)12-2/h3-5H,1-2H3,(H-,9,11)/p+1
InChIKeyWFPGCHVYALWKGX-UHFFFAOYSA-O
MW167.19 g/mol
LogP-0.22
Rot. Bonds1

About methyl 1-amino-3-methylpyridin-1-ium-4-carboxylate

methyl 1-amino-3-methylpyridin-1-ium-4-carboxylate (PubChem CID 67968028) has the molecular formula C8H11N2O2+ and a molecular weight of 167.19 g/mol. Its IUPAC name is methyl 1-amino-3-methylpyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-3-methylpyridin-1-ium-4-carboxylate
PubChem CID67968028
Molecular FormulaC8H11N2O2+
Molecular Weight167.19 g/mol
Exact Mass167.08
IUPAC Namemethyl 1-amino-3-methylpyridin-1-ium-4-carboxylate
SMILESCOC(=O)c1cc[n+](N)cc1C
InChIInChI=1S/C8H10N2O2/c1-6-5-10(9)4-3-7(6)8(11)12-2/h3-5H,1-2H3,(H-,9,11)/p+1
InChIKeyWFPGCHVYALWKGX-UHFFFAOYSA-O
XLogP-0.22
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;methane;methyl 2-methylbenzoate
CID 168902289
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 4-(1-ethoxyethenyl)-2-methylbenzoate
CID 126751882
methyl 4-(hydrazinecarbonyl)-2-methylbenzoate
CID 162059999
methyl 4-carbonochloridoyl-2-methylbenzoate
CID 141487555
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 4-chlorosulfonyl-2-methylbenzoate
CID 54594899
methyl 4-[(1R)-1-aminoethyl]-2-methylbenzoate
CID 124539705
methyl 2-methylbenzoate;1,1,1-trifluoroethane
CID 156877365
dimethyl 2-amino-4-methylbenzene-1,3-dicarboxylate
CID 70548009
methyl 2-amino-3-fluoro-4-methylbenzoate;hydrochloride
CID 135309344

Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-3-methylpyridin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-amino-3-methylpyridin-1-ium-4-carboxylate (CID 67968028) is methyl 1-amino-3-methylpyridin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-amino-3-methylpyridin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-amino-3-methylpyridin-1-ium-4-carboxylate is COC(=O)c1cc[n+](N)cc1C.
What is the InChIKey of methyl 1-amino-3-methylpyridin-1-ium-4-carboxylate?
The InChIKey is WFPGCHVYALWKGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H10N2O2/c1-6-5-10(9)4-3-7(6)8(11)12-2/h3-5H,1-2H3,(H-,9,11)/p+1.
What are the key properties of methyl 1-amino-3-methylpyridin-1-ium-4-carboxylate?
methyl 1-amino-3-methylpyridin-1-ium-4-carboxylate has a molecular weight of 167.19 g/mol, XLogP of -0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-3-methylpyridin-1-ium-4-carboxylate is sourced from PubChem (CID 67968028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).