[2-(benzylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate

C15H10Cl4N2O3 — CID 2482686

IUPAC[2-(benzylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)NCc1ccccc1
InChIInChI=1S/C15H10Cl4N2O3/c16-10-11(17)13(21-14(19)12(10)18)15(23)24-7-9(22)20-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,20,22)
InChIKeySFAIYLNHIGBDMY-UHFFFAOYSA-N
MW408.07 g/mol
LogP4.17
Rot. Bonds5

About [2-(benzylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate

[2-(benzylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate (PubChem CID 2482686) has the molecular formula C15H10Cl4N2O3 and a molecular weight of 408.07 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
PubChem CID2482686
Molecular FormulaC15H10Cl4N2O3
Molecular Weight408.07 g/mol
Exact Mass405.94
IUPAC Name[2-(benzylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)NCc1ccccc1
InChIInChI=1S/C15H10Cl4N2O3/c16-10-11(17)13(21-14(19)12(10)18)15(23)24-7-9(22)20-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,20,22)
InChIKeySFAIYLNHIGBDMY-UHFFFAOYSA-N
XLogP4.17
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.07
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Pyridine-2-carboxylic acid benzylcarbamoyl-methyl ester
CID 2351947
[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 2429771
{[(4-Chlorophenyl)methyl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 2485125
({[(4-Fluorophenyl)carbamoyl]methyl}(methyl)carbamoyl)methyl 3,6-dichloropyridine-2-carboxylate
CID 4852748
[(1-Cyanocyclohexyl)carbamoyl]methyl 3,4,5-trichloropyridine-2-carboxylate
CID 7351747
{[(3-Methoxyphenyl)methyl]carbamoyl}methyl 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 16302071
({[(2-Chlorophenyl)carbamoyl]methyl}(methyl)carbamoyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 24856171
[(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)(2-methoxyethyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 24979767
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
CID 24980813
[2-(Benzylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 4855153
2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl 3,6-dichloropyridine-2-carboxylate
CID 2161874
[2-[2-(4-Chlorophenyl)ethylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 2624513

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate (CID 2482686) is [2-(benzylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate is O=C(COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The InChIKey is SFAIYLNHIGBDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl4N2O3/c16-10-11(17)13(21-14(19)12(10)18)15(23)24-7-9(22)20-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,20,22).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
[2-(benzylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate has a molecular weight of 408.07 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate is sourced from PubChem (CID 2482686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).