1-methylpyridin-1-ium-3-carboxylic acid

C7H8NO2+ — CID 5571

IUPAC1-methylpyridin-1-ium-3-carboxylic acid
SMILESC[n+]1cccc(C(=O)O)c1
InChIInChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1
InChIKeyWWNNZCOKKKDOPX-UHFFFAOYSA-O
MW138.15 g/mol
LogP0.21
Rot. Bonds1

About 1-methylpyridin-1-ium-3-carboxylic acid

1-methylpyridin-1-ium-3-carboxylic acid (PubChem CID 5571) has the molecular formula C7H8NO2+ and a molecular weight of 138.15 g/mol. Its IUPAC name is 1-methylpyridin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name1-methylpyridin-1-ium-3-carboxylic acid
PubChem CID5571
Molecular FormulaC7H8NO2+
Molecular Weight138.15 g/mol
Exact Mass138.05
IUPAC Name1-methylpyridin-1-ium-3-carboxylic acid
SMILESC[n+]1cccc(C(=O)O)c1
InChIInChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1
InChIKeyWWNNZCOKKKDOPX-UHFFFAOYSA-O
XLogP0.21
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.15
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylpyridin-1-ium-3-carboxylic acid?
The IUPAC name of 1-methylpyridin-1-ium-3-carboxylic acid (CID 5571) is 1-methylpyridin-1-ium-3-carboxylic acid.
What is the SMILES notation for 1-methylpyridin-1-ium-3-carboxylic acid?
The canonical SMILES for 1-methylpyridin-1-ium-3-carboxylic acid is C[n+]1cccc(C(=O)O)c1.
What is the InChIKey of 1-methylpyridin-1-ium-3-carboxylic acid?
The InChIKey is WWNNZCOKKKDOPX-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1.
What are the key properties of 1-methylpyridin-1-ium-3-carboxylic acid?
1-methylpyridin-1-ium-3-carboxylic acid has a molecular weight of 138.15 g/mol, XLogP of 0.21, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 5571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).