(6-chloro-3-pyridinyl)methyl N-(2,2,2-trichloroacetyl)carbamate

C9H6Cl4N2O3 — CID 56976750

IUPAC(6-chloro-3-pyridinyl)methyl N-(2,2,2-trichloroacetyl)carbamate
SMILESO=C(NC(=O)C(Cl)(Cl)Cl)OCc1ccc(Cl)nc1
InChIInChI=1S/C9H6Cl4N2O3/c10-6-2-1-5(3-14-6)4-18-8(17)15-7(16)9(11,12)13/h1-3H,4H2,(H,15,16,17)
InChIKeyIQZYIZQVUVKPCY-UHFFFAOYSA-N
MW331.97 g/mol
LogP2.86
Rot. Bonds2

About (6-chloro-3-pyridinyl)methyl N-(2,2,2-trichloroacetyl)carbamate

(6-chloro-3-pyridinyl)methyl N-(2,2,2-trichloroacetyl)carbamate (PubChem CID 56976750) has the molecular formula C9H6Cl4N2O3 and a molecular weight of 331.97 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methyl N-(2,2,2-trichloroacetyl)carbamate.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)methyl N-(2,2,2-trichloroacetyl)carbamate
PubChem CID56976750
Molecular FormulaC9H6Cl4N2O3
Molecular Weight331.97 g/mol
Exact Mass329.91
IUPAC Name(6-chloro-3-pyridinyl)methyl N-(2,2,2-trichloroacetyl)carbamate
SMILESO=C(NC(=O)C(Cl)(Cl)Cl)OCc1ccc(Cl)nc1
InChIInChI=1S/C9H6Cl4N2O3/c10-6-2-1-5(3-14-6)4-18-8(17)15-7(16)9(11,12)13/h1-3H,4H2,(H,15,16,17)
InChIKeyIQZYIZQVUVKPCY-UHFFFAOYSA-N
XLogP2.86
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.97
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6-chloro-3-pyridinyl)methyl N-(2,2,2-trichloroacetyl)carbamate 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

(4-iodophenyl)methyl N-(2,2,2-trichloroacetyl)carbamate
CID 140781551
(6-chloro-3-pyridinyl)methyl 2,6-dichloropyridine-4-carboxylate
CID 11449945
dimethyl 2-[(6-chloro-3-pyridinyl)methyl]propanedioate
CID 103972363
2-chloro-5-(methoxymethyl)pyridine
CID 19010921
(6-chloro-3-pyridinyl)methyl 2-hydroxy-3-methoxybenzoate
CID 31916473
(6-chloro-3-pyridinyl)methyl 2-(4-fluorophenoxy)-2-methylpropanoate
CID 78846147
(6-chloro-3-pyridinyl)methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 31057220
(6-chloro-3-pyridinyl)methyl 3-(4-propan-2-ylphenyl)propanoate
CID 60562428
(6-chloro-3-pyridinyl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 30601058
ethane;methyl 2-(6-chloro-3-pyridinyl)acetate
CID 142918982
2-[(6-chloro-3-pyridinyl)methoxyamino]-2-cyanoacetamide
CID 146298754
(6-chloro-3-pyridinyl)methyl 2-[(2-naphthalen-1-ylacetyl)amino]benzoate
CID 18281089

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)methyl N-(2,2,2-trichloroacetyl)carbamate?
The IUPAC name of (6-chloro-3-pyridinyl)methyl N-(2,2,2-trichloroacetyl)carbamate (CID 56976750) is (6-chloro-3-pyridinyl)methyl N-(2,2,2-trichloroacetyl)carbamate.
What is the SMILES notation for (6-chloro-3-pyridinyl)methyl N-(2,2,2-trichloroacetyl)carbamate?
The canonical SMILES for (6-chloro-3-pyridinyl)methyl N-(2,2,2-trichloroacetyl)carbamate is O=C(NC(=O)C(Cl)(Cl)Cl)OCc1ccc(Cl)nc1.
What is the InChIKey of (6-chloro-3-pyridinyl)methyl N-(2,2,2-trichloroacetyl)carbamate?
The InChIKey is IQZYIZQVUVKPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl4N2O3/c10-6-2-1-5(3-14-6)4-18-8(17)15-7(16)9(11,12)13/h1-3H,4H2,(H,15,16,17).
What are the key properties of (6-chloro-3-pyridinyl)methyl N-(2,2,2-trichloroacetyl)carbamate?
(6-chloro-3-pyridinyl)methyl N-(2,2,2-trichloroacetyl)carbamate has a molecular weight of 331.97 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)methyl N-(2,2,2-trichloroacetyl)carbamate is sourced from PubChem (CID 56976750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).