2-pyridin-1-ium-4-ylacetic acid

C7H8NO2+ — CID 23366000

IUPAC2-pyridin-1-ium-4-ylacetic acid
SMILESO=C(O)Cc1cc[nH+]cc1
InChIInChI=1S/C7H7NO2/c9-7(10)5-6-1-3-8-4-2-6/h1-4H,5H2,(H,9,10)/p+1
InChIKeyPAEXAIBDCHBNDC-UHFFFAOYSA-O
MW138.15 g/mol
LogP0.13
Rot. Bonds2

About 2-pyridin-1-ium-4-ylacetic acid

2-pyridin-1-ium-4-ylacetic acid (PubChem CID 23366000) has the molecular formula C7H8NO2+ and a molecular weight of 138.15 g/mol. Its IUPAC name is 2-pyridin-1-ium-4-ylacetic acid.

Molecular Properties

Compound Name2-pyridin-1-ium-4-ylacetic acid
PubChem CID23366000
Molecular FormulaC7H8NO2+
Molecular Weight138.15 g/mol
Exact Mass138.05
IUPAC Name2-pyridin-1-ium-4-ylacetic acid
SMILESO=C(O)Cc1cc[nH+]cc1
InChIInChI=1S/C7H7NO2/c9-7(10)5-6-1-3-8-4-2-6/h1-4H,5H2,(H,9,10)/p+1
InChIKeyPAEXAIBDCHBNDC-UHFFFAOYSA-O
XLogP0.13
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.15
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-pyridin-1-ium-4-ylacetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-1-ium-4-ylacetic acid?
The IUPAC name of 2-pyridin-1-ium-4-ylacetic acid (CID 23366000) is 2-pyridin-1-ium-4-ylacetic acid.
What is the SMILES notation for 2-pyridin-1-ium-4-ylacetic acid?
The canonical SMILES for 2-pyridin-1-ium-4-ylacetic acid is O=C(O)Cc1cc[nH+]cc1.
What is the InChIKey of 2-pyridin-1-ium-4-ylacetic acid?
The InChIKey is PAEXAIBDCHBNDC-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H7NO2/c9-7(10)5-6-1-3-8-4-2-6/h1-4H,5H2,(H,9,10)/p+1.
What are the key properties of 2-pyridin-1-ium-4-ylacetic acid?
2-pyridin-1-ium-4-ylacetic acid has a molecular weight of 138.15 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-1-ium-4-ylacetic acid is sourced from PubChem (CID 23366000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).