methyl 2-(6-chloro-1-hydroxypyridin-1-ium-3-yl)oxyacetate

C8H9ClNO4+ — CID 89038869

IUPACmethyl 2-(6-chloro-1-hydroxypyridin-1-ium-3-yl)oxyacetate
SMILESCOC(=O)COc1ccc(Cl)[n+](O)c1
InChIInChI=1S/C8H9ClNO4/c1-13-8(11)5-14-6-2-3-7(9)10(12)4-6/h2-4,12H,5H2,1H3/q+1
InChIKeySHJXNZRDUNKSTJ-UHFFFAOYSA-N
MW218.62 g/mol
LogP0.42
Rot. Bonds3

About methyl 2-(6-chloro-1-hydroxypyridin-1-ium-3-yl)oxyacetate

methyl 2-(6-chloro-1-hydroxypyridin-1-ium-3-yl)oxyacetate (PubChem CID 89038869) has the molecular formula C8H9ClNO4+ and a molecular weight of 218.62 g/mol. Its IUPAC name is methyl 2-(6-chloro-1-hydroxypyridin-1-ium-3-yl)oxyacetate.

Molecular Properties

Compound Namemethyl 2-(6-chloro-1-hydroxypyridin-1-ium-3-yl)oxyacetate
PubChem CID89038869
Molecular FormulaC8H9ClNO4+
Molecular Weight218.62 g/mol
Exact Mass218.02
IUPAC Namemethyl 2-(6-chloro-1-hydroxypyridin-1-ium-3-yl)oxyacetate
SMILESCOC(=O)COc1ccc(Cl)[n+](O)c1
InChIInChI=1S/C8H9ClNO4/c1-13-8(11)5-14-6-2-3-7(9)10(12)4-6/h2-4,12H,5H2,1H3/q+1
InChIKeySHJXNZRDUNKSTJ-UHFFFAOYSA-N
XLogP0.42
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.62
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(6-chloro-3-pyridinyl)oxy]acetate
CID 86099194
methyl 2-[4-chloro-3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 5312098
methyl 2-(4-sulfanylphenoxy)acetate
CID 20770833
methyl 2-(4-fluorophenoxy)acetate
CID 580550
methyl 2-(3-chloro-4-fluorophenoxy)acetate
CID 43235932
methyl 2-(4-bromo-3-chlorophenoxy)acetate
CID 171692268
methyl 2-(3-chloro-4-sulfanylphenoxy)acetate
CID 57256589
methyl 2-(3-amino-4-chlorophenoxy)acetate
CID 66717604
methyl 2-[4-(4-methylphenyl)phenoxy]acetate
CID 2791912
methyl 2-[3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 6420588
methyl 2-[4-[1,1-bis[4-(2-methoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]acetate
CID 11519263
methyl 2-[4-(iodomethyl)phenoxy]acetate
CID 89385998

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-chloro-1-hydroxypyridin-1-ium-3-yl)oxyacetate?
The IUPAC name of methyl 2-(6-chloro-1-hydroxypyridin-1-ium-3-yl)oxyacetate (CID 89038869) is methyl 2-(6-chloro-1-hydroxypyridin-1-ium-3-yl)oxyacetate.
What is the SMILES notation for methyl 2-(6-chloro-1-hydroxypyridin-1-ium-3-yl)oxyacetate?
The canonical SMILES for methyl 2-(6-chloro-1-hydroxypyridin-1-ium-3-yl)oxyacetate is COC(=O)COc1ccc(Cl)[n+](O)c1.
What is the InChIKey of methyl 2-(6-chloro-1-hydroxypyridin-1-ium-3-yl)oxyacetate?
The InChIKey is SHJXNZRDUNKSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClNO4/c1-13-8(11)5-14-6-2-3-7(9)10(12)4-6/h2-4,12H,5H2,1H3/q+1.
What are the key properties of methyl 2-(6-chloro-1-hydroxypyridin-1-ium-3-yl)oxyacetate?
methyl 2-(6-chloro-1-hydroxypyridin-1-ium-3-yl)oxyacetate has a molecular weight of 218.62 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-chloro-1-hydroxypyridin-1-ium-3-yl)oxyacetate is sourced from PubChem (CID 89038869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).