methyl 1-hydroxy-4-methoxypyridin-1-ium-2-carboxylate

C8H10NO4+ — CID 118860307

IUPACmethyl 1-hydroxy-4-methoxypyridin-1-ium-2-carboxylate
SMILESCOC(=O)c1cc(OC)cc[n+]1O
InChIInChI=1S/C8H10NO4/c1-12-6-3-4-9(11)7(5-6)8(10)13-2/h3-5,11H,1-2H3/q+1
InChIKeyQRYDURNWSHSBNV-UHFFFAOYSA-N
MW184.17 g/mol
LogP0.01
Rot. Bonds2

About methyl 1-hydroxy-4-methoxypyridin-1-ium-2-carboxylate

methyl 1-hydroxy-4-methoxypyridin-1-ium-2-carboxylate (PubChem CID 118860307) has the molecular formula C8H10NO4+ and a molecular weight of 184.17 g/mol. Its IUPAC name is methyl 1-hydroxy-4-methoxypyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-hydroxy-4-methoxypyridin-1-ium-2-carboxylate
PubChem CID118860307
Molecular FormulaC8H10NO4+
Molecular Weight184.17 g/mol
Exact Mass184.06
IUPAC Namemethyl 1-hydroxy-4-methoxypyridin-1-ium-2-carboxylate
SMILESCOC(=O)c1cc(OC)cc[n+]1O
InChIInChI=1S/C8H10NO4/c1-12-6-3-4-9(11)7(5-6)8(10)13-2/h3-5,11H,1-2H3/q+1
InChIKeyQRYDURNWSHSBNV-UHFFFAOYSA-N
XLogP0.01
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.17
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1-hydroxy-4-methoxypyridin-1-ium-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-hydroxy-4-methoxypyridin-1-ium-2-carboxylate?
The IUPAC name of methyl 1-hydroxy-4-methoxypyridin-1-ium-2-carboxylate (CID 118860307) is methyl 1-hydroxy-4-methoxypyridin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 1-hydroxy-4-methoxypyridin-1-ium-2-carboxylate?
The canonical SMILES for methyl 1-hydroxy-4-methoxypyridin-1-ium-2-carboxylate is COC(=O)c1cc(OC)cc[n+]1O.
What is the InChIKey of methyl 1-hydroxy-4-methoxypyridin-1-ium-2-carboxylate?
The InChIKey is QRYDURNWSHSBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10NO4/c1-12-6-3-4-9(11)7(5-6)8(10)13-2/h3-5,11H,1-2H3/q+1.
What are the key properties of methyl 1-hydroxy-4-methoxypyridin-1-ium-2-carboxylate?
methyl 1-hydroxy-4-methoxypyridin-1-ium-2-carboxylate has a molecular weight of 184.17 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-hydroxy-4-methoxypyridin-1-ium-2-carboxylate is sourced from PubChem (CID 118860307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).