[2-(4-acetylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

C16H12Cl2N2O4 — CID 2339415

IUPAC[2-(4-acetylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCC(=O)c1ccc(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)cc1
InChIInChI=1S/C16H12Cl2N2O4/c1-9(21)10-2-4-11(5-3-10)19-14(22)8-24-16(23)15-12(17)6-7-13(18)20-15/h2-7H,8H2,1H3,(H,19,22)
InChIKeySZECHBZENLEXHA-UHFFFAOYSA-N
MW367.19 g/mol
LogP3.39
Rot. Bonds5

About [2-(4-acetylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

[2-(4-acetylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 2339415) has the molecular formula C16H12Cl2N2O4 and a molecular weight of 367.19 g/mol. Its IUPAC name is [2-(4-acetylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-acetylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID2339415
Molecular FormulaC16H12Cl2N2O4
Molecular Weight367.19 g/mol
Exact Mass366.02
IUPAC Name[2-(4-acetylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCC(=O)c1ccc(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)cc1
InChIInChI=1S/C16H12Cl2N2O4/c1-9(21)10-2-4-11(5-3-10)19-14(22)8-24-16(23)15-12(17)6-7-13(18)20-15/h2-7H,8H2,1H3,(H,19,22)
InChIKeySZECHBZENLEXHA-UHFFFAOYSA-N
XLogP3.39
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.19
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 6-[(4-methylphenyl)carbamoyl]pyridine-2-carboxylate
CID 3243117
{[(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
[(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-(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
[2-[4-(2,2-Dimethylpropanoylamino)phenyl]-2-oxoethyl] pyridine-2-carboxylate
CID 7433921
1-(4-Methylphenyl)-1-oxopropan-2-yl 3,6-dichloropyridine-2-carboxylate
CID 24817075
[2-(N-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2705773

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 2339415) is [2-(4-acetylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(4-acetylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-(4-acetylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is CC(=O)c1ccc(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)cc1.
What is the InChIKey of [2-(4-acetylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is SZECHBZENLEXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O4/c1-9(21)10-2-4-11(5-3-10)19-14(22)8-24-16(23)15-12(17)6-7-13(18)20-15/h2-7H,8H2,1H3,(H,19,22).
What are the key properties of [2-(4-acetylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-(4-acetylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 367.19 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 2339415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).