methyl 3-(1-hydroxypyridin-1-ium-2-yl)benzoate

C13H12NO3+ — CID 59479374

IUPACmethyl 3-(1-hydroxypyridin-1-ium-2-yl)benzoate
SMILESCOC(=O)c1cccc(-c2cccc[n+]2O)c1
InChIInChI=1S/C13H12NO3/c1-17-13(15)11-6-4-5-10(9-11)12-7-2-3-8-14(12)16/h2-9,16H,1H3/q+1
InChIKeyPTIZPRXKQSNKDZ-UHFFFAOYSA-N
MW230.24 g/mol
LogP1.66
Rot. Bonds2

About methyl 3-(1-hydroxypyridin-1-ium-2-yl)benzoate

methyl 3-(1-hydroxypyridin-1-ium-2-yl)benzoate (PubChem CID 59479374) has the molecular formula C13H12NO3+ and a molecular weight of 230.24 g/mol. Its IUPAC name is methyl 3-(1-hydroxypyridin-1-ium-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(1-hydroxypyridin-1-ium-2-yl)benzoate
PubChem CID59479374
Molecular FormulaC13H12NO3+
Molecular Weight230.24 g/mol
Exact Mass230.08
IUPAC Namemethyl 3-(1-hydroxypyridin-1-ium-2-yl)benzoate
SMILESCOC(=O)c1cccc(-c2cccc[n+]2O)c1
InChIInChI=1S/C13H12NO3/c1-17-13(15)11-6-4-5-10(9-11)12-7-2-3-8-14(12)16/h2-9,16H,1H3/q+1
InChIKeyPTIZPRXKQSNKDZ-UHFFFAOYSA-N
XLogP1.66
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 51.66
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

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methyl 3-[2-(3-methoxycarbonylphenyl)-3,4-dimethylidenecyclobuten-1-yl]benzoate
CID 164887686
methyl 3-pyrimidin-2-ylbenzoate
CID 69487031
methyl 3-(2-ethynylphenyl)benzoate
CID 175646821
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
methyl 3-pyridin-4-ylbenzoate
CID 5152687
dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate
CID 11404679
methyl 3-fluorobenzoate
CID 521184
methyl 3-[5-(1-methylpyridin-1-ium-3-yl)-1H-pyrrol-2-yl]benzoate
CID 132915371
methyl 3-(6-amino-5-bromo-3-pyridinyl)benzoate
CID 178039598
methyl 3-[3-(ethylcarbamoyl)phenyl]benzoate
CID 70972222

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-hydroxypyridin-1-ium-2-yl)benzoate?
The IUPAC name of methyl 3-(1-hydroxypyridin-1-ium-2-yl)benzoate (CID 59479374) is methyl 3-(1-hydroxypyridin-1-ium-2-yl)benzoate.
What is the SMILES notation for methyl 3-(1-hydroxypyridin-1-ium-2-yl)benzoate?
The canonical SMILES for methyl 3-(1-hydroxypyridin-1-ium-2-yl)benzoate is COC(=O)c1cccc(-c2cccc[n+]2O)c1.
What is the InChIKey of methyl 3-(1-hydroxypyridin-1-ium-2-yl)benzoate?
The InChIKey is PTIZPRXKQSNKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12NO3/c1-17-13(15)11-6-4-5-10(9-11)12-7-2-3-8-14(12)16/h2-9,16H,1H3/q+1.
What are the key properties of methyl 3-(1-hydroxypyridin-1-ium-2-yl)benzoate?
methyl 3-(1-hydroxypyridin-1-ium-2-yl)benzoate has a molecular weight of 230.24 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-hydroxypyridin-1-ium-2-yl)benzoate is sourced from PubChem (CID 59479374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).