methyl 4-chloro-6-methyl-1-oxidopyridin-1-ium-3-carboxylate

C8H8ClNO3 — CID 166163362

IUPACmethyl 4-chloro-6-methyl-1-oxidopyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1c[n+]([O-])c(C)cc1Cl
InChIInChI=1S/C8H8ClNO3/c1-5-3-7(9)6(4-10(5)12)8(11)13-2/h3-4H,1-2H3
InChIKeyVHSAPFIZCSXFOO-UHFFFAOYSA-N
MW201.61 g/mol
LogP1.07
Rot. Bonds1

About methyl 4-chloro-6-methyl-1-oxidopyridin-1-ium-3-carboxylate

methyl 4-chloro-6-methyl-1-oxidopyridin-1-ium-3-carboxylate (PubChem CID 166163362) has the molecular formula C8H8ClNO3 and a molecular weight of 201.61 g/mol. Its IUPAC name is methyl 4-chloro-6-methyl-1-oxidopyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-6-methyl-1-oxidopyridin-1-ium-3-carboxylate
PubChem CID166163362
Molecular FormulaC8H8ClNO3
Molecular Weight201.61 g/mol
Exact Mass201.02
IUPAC Namemethyl 4-chloro-6-methyl-1-oxidopyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1c[n+]([O-])c(C)cc1Cl
InChIInChI=1S/C8H8ClNO3/c1-5-3-7(9)6(4-10(5)12)8(11)13-2/h3-4H,1-2H3
InChIKeyVHSAPFIZCSXFOO-UHFFFAOYSA-N
XLogP1.07
TPSA53.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.61
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-dichloro-2-methoxycarbonylbenzoate
CID 71345963
methyl 5-bromo-2,4-dichlorobenzoate
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methyl 2,4-dichloro-5-methylsulfonylbenzoate
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methyl 3,5-dichloro-2-(2,4-dichloro-6-methoxycarbonylphenyl)benzoate
CID 2818076
methyl 2,4-dichloro-5-fluorosulfonylbenzoate
CID 122236166
methyl 5-bromo-2-chloro-4-isocyanobenzoate
CID 153494588
methyl 2,4-dichloro-5-hydrazinylbenzoate
CID 57422972
methyl 2,5-dichloro-1H-pyrrole-3-carboxylate
CID 86688706
methyl 3-chloro-5-methyl-2-nitrobenzoate
CID 134646508
methyl 2-chloro-4-methanehydrazonoylbenzoate
CID 168530914
methyl 2-chloro-4-hydrazinylbenzoate
CID 21414029

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-6-methyl-1-oxidopyridin-1-ium-3-carboxylate?
The IUPAC name of methyl 4-chloro-6-methyl-1-oxidopyridin-1-ium-3-carboxylate (CID 166163362) is methyl 4-chloro-6-methyl-1-oxidopyridin-1-ium-3-carboxylate.
What is the SMILES notation for methyl 4-chloro-6-methyl-1-oxidopyridin-1-ium-3-carboxylate?
The canonical SMILES for methyl 4-chloro-6-methyl-1-oxidopyridin-1-ium-3-carboxylate is COC(=O)c1c[n+]([O-])c(C)cc1Cl.
What is the InChIKey of methyl 4-chloro-6-methyl-1-oxidopyridin-1-ium-3-carboxylate?
The InChIKey is VHSAPFIZCSXFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO3/c1-5-3-7(9)6(4-10(5)12)8(11)13-2/h3-4H,1-2H3.
What are the key properties of methyl 4-chloro-6-methyl-1-oxidopyridin-1-ium-3-carboxylate?
methyl 4-chloro-6-methyl-1-oxidopyridin-1-ium-3-carboxylate has a molecular weight of 201.61 g/mol, XLogP of 1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-6-methyl-1-oxidopyridin-1-ium-3-carboxylate is sourced from PubChem (CID 166163362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).