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

C8H10NO2+ — CID 90965285

IUPACethyl 3H-pyridin-1-ium-4-carboxylate
SMILESCCOC(=O)C1=CC=[N+]=CC1
InChIInChI=1S/C8H10NO2/c1-2-11-8(10)7-3-5-9-6-4-7/h3,5-6H,2,4H2,1H3/q+1
InChIKeySJNMTKOKQXAHPZ-UHFFFAOYSA-N
MW152.17 g/mol
LogP0.09
Rot. Bonds2

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

ethyl 3H-pyridin-1-ium-4-carboxylate (PubChem CID 90965285) has the molecular formula C8H10NO2+ and a molecular weight of 152.17 g/mol. Its IUPAC name is ethyl 3H-pyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 3H-pyridin-1-ium-4-carboxylate
PubChem CID90965285
Molecular FormulaC8H10NO2+
Molecular Weight152.17 g/mol
Exact Mass152.07
IUPAC Nameethyl 3H-pyridin-1-ium-4-carboxylate
SMILESCCOC(=O)C1=CC=[N+]=CC1
InChIInChI=1S/C8H10NO2/c1-2-11-8(10)7-3-5-9-6-4-7/h3,5-6H,2,4H2,1H3/q+1
InChIKeySJNMTKOKQXAHPZ-UHFFFAOYSA-N
XLogP0.09
TPSA40.40 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.17
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3H-pyridin-1-ium-4-carboxylate?
The IUPAC name of ethyl 3H-pyridin-1-ium-4-carboxylate (CID 90965285) is ethyl 3H-pyridin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 3H-pyridin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 3H-pyridin-1-ium-4-carboxylate is CCOC(=O)C1=CC=[N+]=CC1.
What is the InChIKey of ethyl 3H-pyridin-1-ium-4-carboxylate?
The InChIKey is SJNMTKOKQXAHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10NO2/c1-2-11-8(10)7-3-5-9-6-4-7/h3,5-6H,2,4H2,1H3/q+1.
What are the key properties of ethyl 3H-pyridin-1-ium-4-carboxylate?
ethyl 3H-pyridin-1-ium-4-carboxylate has a molecular weight of 152.17 g/mol, XLogP of 0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3H-pyridin-1-ium-4-carboxylate is sourced from PubChem (CID 90965285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).