methyl 4-chloro-1-hydroxy-2-methylpyridin-1-ium-3-carboxylate

C8H9ClNO3+ — CID 154644979

IUPACmethyl 4-chloro-1-hydroxy-2-methylpyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1c(Cl)cc[n+](O)c1C
InChIInChI=1S/C8H9ClNO3/c1-5-7(8(11)13-2)6(9)3-4-10(5)12/h3-4,12H,1-2H3/q+1
InChIKeyXYACPZRPUFLHEH-UHFFFAOYSA-N
MW202.62 g/mol
LogP0.96
Rot. Bonds1

About methyl 4-chloro-1-hydroxy-2-methylpyridin-1-ium-3-carboxylate

methyl 4-chloro-1-hydroxy-2-methylpyridin-1-ium-3-carboxylate (PubChem CID 154644979) has the molecular formula C8H9ClNO3+ and a molecular weight of 202.62 g/mol. Its IUPAC name is methyl 4-chloro-1-hydroxy-2-methylpyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-1-hydroxy-2-methylpyridin-1-ium-3-carboxylate
PubChem CID154644979
Molecular FormulaC8H9ClNO3+
Molecular Weight202.62 g/mol
Exact Mass202.03
IUPAC Namemethyl 4-chloro-1-hydroxy-2-methylpyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1c(Cl)cc[n+](O)c1C
InChIInChI=1S/C8H9ClNO3/c1-5-7(8(11)13-2)6(9)3-4-10(5)12/h3-4,12H,1-2H3/q+1
InChIKeyXYACPZRPUFLHEH-UHFFFAOYSA-N
XLogP0.96
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.62
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxylic acid
CID 23525899
methyl 2,6-dichloro-3-methoxybenzoate
CID 72942143
methyl 3,6-dichloro-2-(trifluoromethyl)benzoate
CID 167314115
methyl 2-amino-6-chlorobenzoate;hydrochloride
CID 84819290
2,6-dichlorobenzoic acid;methyl 2,6-dichlorobenzoate;molecular hydrogen
CID 159853083
methyl 2-chloro-6-prop-1-en-2-ylbenzoate
CID 129080595
methyl 2-chloro-6-hydrazinylbenzoate
CID 67291363
2-(3-chloro-2-methoxycarbonylphenyl)acetic acid
CID 91882394
methyl 2-amino-6-chloro-3-iodobenzoate
CID 126738254
methyl 2-bromo-4-chloropyridine-3-carboxylate
CID 87513187
methyl 2,3,4,5,6-pentachlorobenzoate
CID 12827694
methyl 4-chloro-2-(dimethylaminomethylideneamino)pyridine-3-carboxylate
CID 177042843

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-1-hydroxy-2-methylpyridin-1-ium-3-carboxylate?
The IUPAC name of methyl 4-chloro-1-hydroxy-2-methylpyridin-1-ium-3-carboxylate (CID 154644979) is methyl 4-chloro-1-hydroxy-2-methylpyridin-1-ium-3-carboxylate.
What is the SMILES notation for methyl 4-chloro-1-hydroxy-2-methylpyridin-1-ium-3-carboxylate?
The canonical SMILES for methyl 4-chloro-1-hydroxy-2-methylpyridin-1-ium-3-carboxylate is COC(=O)c1c(Cl)cc[n+](O)c1C.
What is the InChIKey of methyl 4-chloro-1-hydroxy-2-methylpyridin-1-ium-3-carboxylate?
The InChIKey is XYACPZRPUFLHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClNO3/c1-5-7(8(11)13-2)6(9)3-4-10(5)12/h3-4,12H,1-2H3/q+1.
What are the key properties of methyl 4-chloro-1-hydroxy-2-methylpyridin-1-ium-3-carboxylate?
methyl 4-chloro-1-hydroxy-2-methylpyridin-1-ium-3-carboxylate has a molecular weight of 202.62 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-1-hydroxy-2-methylpyridin-1-ium-3-carboxylate is sourced from PubChem (CID 154644979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).