4-(2-amino-5-chloropyridin-1-ium-1-yl)oxy-4-oxobutanoic acid

C9H10ClN2O4+ — CID 90994908

IUPAC4-(2-amino-5-chloropyridin-1-ium-1-yl)oxy-4-oxobutanoic acid
SMILESNc1ccc(Cl)c[n+]1OC(=O)CCC(=O)O
InChIInChI=1S/C9H9ClN2O4/c10-6-1-2-7(11)12(5-6)16-9(15)4-3-8(13)14/h1-2,5,11H,3-4H2,(H,13,14)/p+1
InChIKeyILCXSTYFGIJPJG-UHFFFAOYSA-O
MW245.64 g/mol
LogP0.03
Rot. Bonds4

About 4-(2-amino-5-chloropyridin-1-ium-1-yl)oxy-4-oxobutanoic acid

4-(2-amino-5-chloropyridin-1-ium-1-yl)oxy-4-oxobutanoic acid (PubChem CID 90994908) has the molecular formula C9H10ClN2O4+ and a molecular weight of 245.64 g/mol. Its IUPAC name is 4-(2-amino-5-chloropyridin-1-ium-1-yl)oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-amino-5-chloropyridin-1-ium-1-yl)oxy-4-oxobutanoic acid
PubChem CID90994908
Molecular FormulaC9H10ClN2O4+
Molecular Weight245.64 g/mol
Exact Mass245.03
IUPAC Name4-(2-amino-5-chloropyridin-1-ium-1-yl)oxy-4-oxobutanoic acid
SMILESNc1ccc(Cl)c[n+]1OC(=O)CCC(=O)O
InChIInChI=1S/C9H9ClN2O4/c10-6-1-2-7(11)12(5-6)16-9(15)4-3-8(13)14/h1-2,5,11H,3-4H2,(H,13,14)/p+1
InChIKeyILCXSTYFGIJPJG-UHFFFAOYSA-O
XLogP0.03
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.64
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-amino-5-chloropyridin-1-ium-1-yl)oxy-4-oxobutanoic 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 4-(2-amino-5-chloropyridin-1-ium-1-yl)oxy-4-oxobutanoic acid?
The IUPAC name of 4-(2-amino-5-chloropyridin-1-ium-1-yl)oxy-4-oxobutanoic acid (CID 90994908) is 4-(2-amino-5-chloropyridin-1-ium-1-yl)oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-amino-5-chloropyridin-1-ium-1-yl)oxy-4-oxobutanoic acid?
The canonical SMILES for 4-(2-amino-5-chloropyridin-1-ium-1-yl)oxy-4-oxobutanoic acid is Nc1ccc(Cl)c[n+]1OC(=O)CCC(=O)O.
What is the InChIKey of 4-(2-amino-5-chloropyridin-1-ium-1-yl)oxy-4-oxobutanoic acid?
The InChIKey is ILCXSTYFGIJPJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H9ClN2O4/c10-6-1-2-7(11)12(5-6)16-9(15)4-3-8(13)14/h1-2,5,11H,3-4H2,(H,13,14)/p+1.
What are the key properties of 4-(2-amino-5-chloropyridin-1-ium-1-yl)oxy-4-oxobutanoic acid?
4-(2-amino-5-chloropyridin-1-ium-1-yl)oxy-4-oxobutanoic acid has a molecular weight of 245.64 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-chloropyridin-1-ium-1-yl)oxy-4-oxobutanoic acid is sourced from PubChem (CID 90994908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).