methyl 1,2,6-trimethoxypyridin-1-ium-4-carboxylate

C10H14NO5+ — CID 58571887

IUPACmethyl 1,2,6-trimethoxypyridin-1-ium-4-carboxylate
SMILESCOC(=O)c1cc(OC)[n+](OC)c(OC)c1
InChIInChI=1S/C10H14NO5/c1-13-8-5-7(10(12)15-3)6-9(14-2)11(8)16-4/h5-6H,1-4H3/q+1
InChIKeyCVTZJTJBIFCIJP-UHFFFAOYSA-N
MW228.22 g/mol
LogP-0.16
Rot. Bonds4

About methyl 1,2,6-trimethoxypyridin-1-ium-4-carboxylate

methyl 1,2,6-trimethoxypyridin-1-ium-4-carboxylate (PubChem CID 58571887) has the molecular formula C10H14NO5+ and a molecular weight of 228.22 g/mol. Its IUPAC name is methyl 1,2,6-trimethoxypyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1,2,6-trimethoxypyridin-1-ium-4-carboxylate
PubChem CID58571887
Molecular FormulaC10H14NO5+
Molecular Weight228.22 g/mol
Exact Mass228.09
IUPAC Namemethyl 1,2,6-trimethoxypyridin-1-ium-4-carboxylate
SMILESCOC(=O)c1cc(OC)[n+](OC)c(OC)c1
InChIInChI=1S/C10H14NO5/c1-13-8-5-7(10(12)15-3)6-9(14-2)11(8)16-4/h5-6H,1-4H3/q+1
InChIKeyCVTZJTJBIFCIJP-UHFFFAOYSA-N
XLogP-0.16
TPSA57.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,5-difluorobenzoate
CID 2775360
3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate
CID 161481507
dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate
CID 11790883
dimethyl 5-(4-methoxyanilino)benzene-1,3-dicarboxylate
CID 155291103
methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate
CID 118119638
methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
methyl 7-oxobicyclo[3.1.1]hepta-1(6),2,4-triene-3-carboxylate chloride
CID 22765130
dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627
dimethyl 5-formylbenzene-1,3-dicarboxylate
CID 15183982
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
methyl 3,5-diacetyloxy-4-methoxybenzoate
CID 139070883
methyl 3,5-dimethoxy-4-prop-1-en-2-ylbenzoate
CID 11528794

Frequently Asked Questions

What is the IUPAC name of methyl 1,2,6-trimethoxypyridin-1-ium-4-carboxylate?
The IUPAC name of methyl 1,2,6-trimethoxypyridin-1-ium-4-carboxylate (CID 58571887) is methyl 1,2,6-trimethoxypyridin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1,2,6-trimethoxypyridin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1,2,6-trimethoxypyridin-1-ium-4-carboxylate is COC(=O)c1cc(OC)[n+](OC)c(OC)c1.
What is the InChIKey of methyl 1,2,6-trimethoxypyridin-1-ium-4-carboxylate?
The InChIKey is CVTZJTJBIFCIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14NO5/c1-13-8-5-7(10(12)15-3)6-9(14-2)11(8)16-4/h5-6H,1-4H3/q+1.
What are the key properties of methyl 1,2,6-trimethoxypyridin-1-ium-4-carboxylate?
methyl 1,2,6-trimethoxypyridin-1-ium-4-carboxylate has a molecular weight of 228.22 g/mol, XLogP of -0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,2,6-trimethoxypyridin-1-ium-4-carboxylate is sourced from PubChem (CID 58571887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).