1-methylpyridin-1-ium-3-carboxylate

C7H7NO2 — CID 5570

IUPAC1-methylpyridin-1-ium-3-carboxylate
SMILESC[n+]1cccc(C(=O)[O-])c1
InChIInChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
InChIKeyWWNNZCOKKKDOPX-UHFFFAOYSA-N
MW137.14 g/mol
LogP-1.13
Rot. Bonds1

About 1-methylpyridin-1-ium-3-carboxylate

1-methylpyridin-1-ium-3-carboxylate (PubChem CID 5570) has the molecular formula C7H7NO2 and a molecular weight of 137.14 g/mol. Its IUPAC name is 1-methylpyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name1-methylpyridin-1-ium-3-carboxylate
PubChem CID5570
Molecular FormulaC7H7NO2
Molecular Weight137.14 g/mol
Exact Mass137.05
IUPAC Name1-methylpyridin-1-ium-3-carboxylate
SMILESC[n+]1cccc(C(=O)[O-])c1
InChIInChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
InChIKeyWWNNZCOKKKDOPX-UHFFFAOYSA-N
XLogP-1.13
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 5-1.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-carboxylate?
The IUPAC name of 1-methylpyridin-1-ium-3-carboxylate (CID 5570) is 1-methylpyridin-1-ium-3-carboxylate.
What is the SMILES notation for 1-methylpyridin-1-ium-3-carboxylate?
The canonical SMILES for 1-methylpyridin-1-ium-3-carboxylate is C[n+]1cccc(C(=O)[O-])c1.
What is the InChIKey of 1-methylpyridin-1-ium-3-carboxylate?
The InChIKey is WWNNZCOKKKDOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3.
What are the key properties of 1-methylpyridin-1-ium-3-carboxylate?
1-methylpyridin-1-ium-3-carboxylate has a molecular weight of 137.14 g/mol, XLogP of -1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyridin-1-ium-3-carboxylate is sourced from PubChem (CID 5570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).