butyl 4-amino-3,5,6-trichloropyridine-2-carboxylate

C10H11Cl3N2O2 — CID 2305185

IUPACbutyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESCCCCOC(=O)c1nc(Cl)c(Cl)c(N)c1Cl
InChIInChI=1S/C10H11Cl3N2O2/c1-2-3-4-17-10(16)8-5(11)7(14)6(12)9(13)15-8/h2-4H2,1H3,(H2,14,15)
InChIKeyIMOAFEHTLHVMLL-UHFFFAOYSA-N
MW297.57 g/mol
LogP3.58
Rot. Bonds4

About butyl 4-amino-3,5,6-trichloropyridine-2-carboxylate

butyl 4-amino-3,5,6-trichloropyridine-2-carboxylate (PubChem CID 2305185) has the molecular formula C10H11Cl3N2O2 and a molecular weight of 297.57 g/mol. Its IUPAC name is butyl 4-amino-3,5,6-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Namebutyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
PubChem CID2305185
Molecular FormulaC10H11Cl3N2O2
Molecular Weight297.57 g/mol
Exact Mass295.99
IUPAC Namebutyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESCCCCOC(=O)c1nc(Cl)c(Cl)c(N)c1Cl
InChIInChI=1S/C10H11Cl3N2O2/c1-2-3-4-17-10(16)8-5(11)7(14)6(12)9(13)15-8/h2-4H2,1H3,(H2,14,15)
InChIKeyIMOAFEHTLHVMLL-UHFFFAOYSA-N
XLogP3.58
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.57
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-amino-3,5,6-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

Related Compounds

Picloram
CID 15965
Picloram-methyl
CID 84224
Picloram-potassium
CID 23664718
Picloram isooctyl ester
CID 18772488
Picloram, octyl ester
CID 4463130
picloram triisopropanolamine salt
CID 62620
Picloram, heptyl ester
CID 4392588
picloram triethylamine salt
CID 61949
3,4,5,6-Tetrachloro-pyridine-2-carboxylic acid methyl ester
CID 676444
2-Methylpropyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 728701
Pentyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 1556894
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 7633679

Frequently Asked Questions

What is the IUPAC name of butyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The IUPAC name of butyl 4-amino-3,5,6-trichloropyridine-2-carboxylate (CID 2305185) is butyl 4-amino-3,5,6-trichloropyridine-2-carboxylate.
What is the SMILES notation for butyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The canonical SMILES for butyl 4-amino-3,5,6-trichloropyridine-2-carboxylate is CCCCOC(=O)c1nc(Cl)c(Cl)c(N)c1Cl.
What is the InChIKey of butyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The InChIKey is IMOAFEHTLHVMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl3N2O2/c1-2-3-4-17-10(16)8-5(11)7(14)6(12)9(13)15-8/h2-4H2,1H3,(H2,14,15).
What are the key properties of butyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
butyl 4-amino-3,5,6-trichloropyridine-2-carboxylate has a molecular weight of 297.57 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-amino-3,5,6-trichloropyridine-2-carboxylate is sourced from PubChem (CID 2305185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).