[2-(2,5-dimethylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

C16H14Cl2N2O3 — CID 4829038

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCc1ccc(C)c(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)c1
InChIInChI=1S/C16H14Cl2N2O3/c1-9-3-4-10(2)12(7-9)19-14(21)8-23-16(22)15-11(17)5-6-13(18)20-15/h3-7H,8H2,1-2H3,(H,19,21)
InChIKeyHXBGNPOFQPHOQV-UHFFFAOYSA-N
MW353.21 g/mol
LogP3.80
Rot. Bonds4

About [2-(2,5-dimethylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

[2-(2,5-dimethylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 4829038) has the molecular formula C16H14Cl2N2O3 and a molecular weight of 353.21 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID4829038
Molecular FormulaC16H14Cl2N2O3
Molecular Weight353.21 g/mol
Exact Mass352.04
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCc1ccc(C)c(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)c1
InChIInChI=1S/C16H14Cl2N2O3/c1-9-3-4-10(2)12(7-9)19-14(21)8-23-16(22)15-11(17)5-6-13(18)20-15/h3-7H,8H2,1-2H3,(H,19,21)
InChIKeyHXBGNPOFQPHOQV-UHFFFAOYSA-N
XLogP3.80
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 53.80
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

[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
[2-(2-Chlorophenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 7351819
({[(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
[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-(4-Methylphenyl)-2-oxoethyl 3,6-dichloropyridine-2-carboxylate
CID 2339712
[2-[2-(4-Chlorophenyl)ethylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 2624513
[(1-Phenylethyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 4658528
1-(4-Methylphenyl)-1-oxopropan-2-yl 3,6-dichloropyridine-2-carboxylate
CID 24817075

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 4829038) is [2-(2,5-dimethylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is Cc1ccc(C)c(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is HXBGNPOFQPHOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O3/c1-9-3-4-10(2)12(7-9)19-14(21)8-23-16(22)15-11(17)5-6-13(18)20-15/h3-7H,8H2,1-2H3,(H,19,21).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-(2,5-dimethylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 353.21 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 4829038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).