butanoyl 2,5,6-trichloropyridine-3-carboxylate

C10H8Cl3NO3 — CID 174287950

IUPACbutanoyl 2,5,6-trichloropyridine-3-carboxylate
SMILESCCCC(=O)OC(=O)c1cc(Cl)c(Cl)nc1Cl
InChIInChI=1S/C10H8Cl3NO3/c1-2-3-7(15)17-10(16)5-4-6(11)9(13)14-8(5)12/h4H,2-3H2,1H3
InChIKeyZXXXSDXTGNXDPD-UHFFFAOYSA-N
MW296.54 g/mol
LogP3.53
Rot. Bonds3

About butanoyl 2,5,6-trichloropyridine-3-carboxylate

butanoyl 2,5,6-trichloropyridine-3-carboxylate (PubChem CID 174287950) has the molecular formula C10H8Cl3NO3 and a molecular weight of 296.54 g/mol. Its IUPAC name is butanoyl 2,5,6-trichloropyridine-3-carboxylate.

Molecular Properties

Compound Namebutanoyl 2,5,6-trichloropyridine-3-carboxylate
PubChem CID174287950
Molecular FormulaC10H8Cl3NO3
Molecular Weight296.54 g/mol
Exact Mass294.96
IUPAC Namebutanoyl 2,5,6-trichloropyridine-3-carboxylate
SMILESCCCC(=O)OC(=O)c1cc(Cl)c(Cl)nc1Cl
InChIInChI=1S/C10H8Cl3NO3/c1-2-3-7(15)17-10(16)5-4-6(11)9(13)14-8(5)12/h4H,2-3H2,1H3
InChIKeyZXXXSDXTGNXDPD-UHFFFAOYSA-N
XLogP3.53
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.54
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze butanoyl 2,5,6-trichloropyridine-3-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

butanoyl 5-chloro-2-fluorobenzoate
CID 21104351
butanoyl 3,5-difluorobenzoate
CID 170923415
(2-chloro-4-fluorophenyl) butanoate
CID 151885359
ethyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate
CID 3085207
butanoyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 88663781
dibutanoyl butanedioate
CID 88643975
(4-chloro-2-methylpyrimidin-5-yl) butanoate
CID 22079276
methyl 2,6-dichloro-5-methylpyridine-3-carboxylate
CID 14364375
butanoyl 4-acetylbenzoate
CID 90972427
butanoyl 2-hydroxy-3-methoxybenzoate
CID 174943423
methyl 2-chloro-5-ethyl-6-methylpyridine-3-carboxylate
CID 15228412
butanoyl 3-methylbenzoate
CID 174819018

Frequently Asked Questions

What is the IUPAC name of butanoyl 2,5,6-trichloropyridine-3-carboxylate?
The IUPAC name of butanoyl 2,5,6-trichloropyridine-3-carboxylate (CID 174287950) is butanoyl 2,5,6-trichloropyridine-3-carboxylate.
What is the SMILES notation for butanoyl 2,5,6-trichloropyridine-3-carboxylate?
The canonical SMILES for butanoyl 2,5,6-trichloropyridine-3-carboxylate is CCCC(=O)OC(=O)c1cc(Cl)c(Cl)nc1Cl.
What is the InChIKey of butanoyl 2,5,6-trichloropyridine-3-carboxylate?
The InChIKey is ZXXXSDXTGNXDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl3NO3/c1-2-3-7(15)17-10(16)5-4-6(11)9(13)14-8(5)12/h4H,2-3H2,1H3.
What are the key properties of butanoyl 2,5,6-trichloropyridine-3-carboxylate?
butanoyl 2,5,6-trichloropyridine-3-carboxylate has a molecular weight of 296.54 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyl 2,5,6-trichloropyridine-3-carboxylate is sourced from PubChem (CID 174287950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).