azanium 3,4,5-trichloropyridine-2-carboxylate

C6H5Cl3N2O2 — CID 16682507

IUPACazanium 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C([O-])c1ncc(Cl)c(Cl)c1Cl.[NH4+]
InChIInChI=1S/C6H2Cl3NO2.H3N/c7-2-1-10-5(6(11)12)4(9)3(2)8;/h1H,(H,11,12);1H3
InChIKeyARXOSIMUQAZZNT-UHFFFAOYSA-N
MW243.48 g/mol
LogP1.78
Rot. Bonds1

About azanium 3,4,5-trichloropyridine-2-carboxylate

azanium 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 16682507) has the molecular formula C6H5Cl3N2O2 and a molecular weight of 243.48 g/mol. Its IUPAC name is azanium 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Nameazanium 3,4,5-trichloropyridine-2-carboxylate
PubChem CID16682507
Molecular FormulaC6H5Cl3N2O2
Molecular Weight243.48 g/mol
Exact Mass241.94
IUPAC Nameazanium 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C([O-])c1ncc(Cl)c(Cl)c1Cl.[NH4+]
InChIInChI=1S/C6H2Cl3NO2.H3N/c7-2-1-10-5(6(11)12)4(9)3(2)8;/h1H,(H,11,12);1H3
InChIKeyARXOSIMUQAZZNT-UHFFFAOYSA-N
XLogP1.78
TPSA89.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.48
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze azanium 3,4,5-trichloropyridine-2-carboxylate 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 azanium 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of azanium 3,4,5-trichloropyridine-2-carboxylate (CID 16682507) is azanium 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for azanium 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for azanium 3,4,5-trichloropyridine-2-carboxylate is O=C([O-])c1ncc(Cl)c(Cl)c1Cl.[NH4+].
What is the InChIKey of azanium 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is ARXOSIMUQAZZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Cl3NO2.H3N/c7-2-1-10-5(6(11)12)4(9)3(2)8;/h1H,(H,11,12);1H3.
What are the key properties of azanium 3,4,5-trichloropyridine-2-carboxylate?
azanium 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 243.48 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 16682507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).