methyl 3H-pyridin-1-ium-4-carboxylate

C7H8NO2+ — CID 91526859

IUPACmethyl 3H-pyridin-1-ium-4-carboxylate
SMILESCOC(=O)C1=CC=[N+]=CC1
InChIInChI=1S/C7H8NO2/c1-10-7(9)6-2-4-8-5-3-6/h2,4-5H,3H2,1H3/q+1
InChIKeyXESFZOUWWPFGIL-UHFFFAOYSA-N
MW138.15 g/mol
LogP-0.30
Rot. Bonds1

About methyl 3H-pyridin-1-ium-4-carboxylate

methyl 3H-pyridin-1-ium-4-carboxylate (PubChem CID 91526859) has the molecular formula C7H8NO2+ and a molecular weight of 138.15 g/mol. Its IUPAC name is methyl 3H-pyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 3H-pyridin-1-ium-4-carboxylate
PubChem CID91526859
Molecular FormulaC7H8NO2+
Molecular Weight138.15 g/mol
Exact Mass138.05
IUPAC Namemethyl 3H-pyridin-1-ium-4-carboxylate
SMILESCOC(=O)C1=CC=[N+]=CC1
InChIInChI=1S/C7H8NO2/c1-10-7(9)6-2-4-8-5-3-6/h2,4-5H,3H2,1H3/q+1
InChIKeyXESFZOUWWPFGIL-UHFFFAOYSA-N
XLogP-0.30
TPSA40.40 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.15
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl 3H-pyridin-1-ium-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Methyl 3-fluoro-2,3-dihydropyridine-5-carboxylate
CID 123599641
methyl 3-fluoro-2-oxo-3H-pyridine-5-carboxylate
CID 73194887
methyl 3-fluoro-6-oxo-3H-pyridine-4-carboxylate
CID 156595255
Methyl 5-iodo-2,5-dihydropyridine-3-carboxylate
CID 54201127
methyl 2-oxo-3H-pyridine-5-carboxylate
CID 56978156
methyl 2-sulfanylidene-3H-pyridine-5-carboxylate
CID 57131203
ethyl 2-oxo-3H-pyridine-5-carboxylate
CID 57196018
Methyl 6-methyl-2,3-dihydropyridine-4-carboxylate
CID 59918596
Methyl 2-methyl-2,3-dihydropyridine-5-carboxylate
CID 68203851
methyl (3Z)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyridine-5-carboxylate
CID 90005211
Methyl 6-bromo-2,3-dihydropyridine-4-carboxylate
CID 90338022
Methyl 2-amino-2,3-dihydropyridine-5-carboxylate
CID 90963851

Frequently Asked Questions

What is the IUPAC name of methyl 3H-pyridin-1-ium-4-carboxylate?
The IUPAC name of methyl 3H-pyridin-1-ium-4-carboxylate (CID 91526859) is methyl 3H-pyridin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 3H-pyridin-1-ium-4-carboxylate?
The canonical SMILES for methyl 3H-pyridin-1-ium-4-carboxylate is COC(=O)C1=CC=[N+]=CC1.
What is the InChIKey of methyl 3H-pyridin-1-ium-4-carboxylate?
The InChIKey is XESFZOUWWPFGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8NO2/c1-10-7(9)6-2-4-8-5-3-6/h2,4-5H,3H2,1H3/q+1.
What are the key properties of methyl 3H-pyridin-1-ium-4-carboxylate?
methyl 3H-pyridin-1-ium-4-carboxylate has a molecular weight of 138.15 g/mol, XLogP of -0.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3H-pyridin-1-ium-4-carboxylate is sourced from PubChem (CID 91526859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).