2-(2-ethoxypyridin-1-ium-1-yl)acetic acid

C9H12NO3+ — CID 23336901

IUPAC2-(2-ethoxypyridin-1-ium-1-yl)acetic acid
SMILESCCOc1cccc[n+]1CC(=O)O
InChIInChI=1S/C9H11NO3/c1-2-13-8-5-3-4-6-10(8)7-9(11)12/h3-6H,2,7H2,1H3/p+1
InChIKeyXAENWUMLVZFAPG-UHFFFAOYSA-O
MW182.20 g/mol
LogP0.46
Rot. Bonds4

About 2-(2-ethoxypyridin-1-ium-1-yl)acetic acid

2-(2-ethoxypyridin-1-ium-1-yl)acetic acid (PubChem CID 23336901) has the molecular formula C9H12NO3+ and a molecular weight of 182.20 g/mol. Its IUPAC name is 2-(2-ethoxypyridin-1-ium-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2-ethoxypyridin-1-ium-1-yl)acetic acid
PubChem CID23336901
Molecular FormulaC9H12NO3+
Molecular Weight182.20 g/mol
Exact Mass182.08
IUPAC Name2-(2-ethoxypyridin-1-ium-1-yl)acetic acid
SMILESCCOc1cccc[n+]1CC(=O)O
InChIInChI=1S/C9H11NO3/c1-2-13-8-5-3-4-6-10(8)7-9(11)12/h3-6H,2,7H2,1H3/p+1
InChIKeyXAENWUMLVZFAPG-UHFFFAOYSA-O
XLogP0.46
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 50.46
H-Bond Donors ≤ 51
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 2-(2-ethoxypyridin-1-ium-1-yl)acetic acid?
The IUPAC name of 2-(2-ethoxypyridin-1-ium-1-yl)acetic acid (CID 23336901) is 2-(2-ethoxypyridin-1-ium-1-yl)acetic acid.
What is the SMILES notation for 2-(2-ethoxypyridin-1-ium-1-yl)acetic acid?
The canonical SMILES for 2-(2-ethoxypyridin-1-ium-1-yl)acetic acid is CCOc1cccc[n+]1CC(=O)O.
What is the InChIKey of 2-(2-ethoxypyridin-1-ium-1-yl)acetic acid?
The InChIKey is XAENWUMLVZFAPG-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11NO3/c1-2-13-8-5-3-4-6-10(8)7-9(11)12/h3-6H,2,7H2,1H3/p+1.
What are the key properties of 2-(2-ethoxypyridin-1-ium-1-yl)acetic acid?
2-(2-ethoxypyridin-1-ium-1-yl)acetic acid has a molecular weight of 182.20 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxypyridin-1-ium-1-yl)acetic acid is sourced from PubChem (CID 23336901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).