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

C15H10Br2Cl2N2O3 — CID 41156995

IUPAC[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCc1cc(Br)c(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)c(Br)c1
InChIInChI=1S/C15H10Br2Cl2N2O3/c1-7-4-8(16)13(9(17)5-7)21-12(22)6-24-15(23)14-10(18)2-3-11(19)20-14/h2-5H,6H2,1H3,(H,21,22)
InChIKeyNUJHEOAEMPAATN-UHFFFAOYSA-N
MW496.97 g/mol
LogP5.02
Rot. Bonds4

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

[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 41156995) has the molecular formula C15H10Br2Cl2N2O3 and a molecular weight of 496.97 g/mol. Its IUPAC name is [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID41156995
Molecular FormulaC15H10Br2Cl2N2O3
Molecular Weight496.97 g/mol
Exact Mass493.84
IUPAC Name[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCc1cc(Br)c(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)c(Br)c1
InChIInChI=1S/C15H10Br2Cl2N2O3/c1-7-4-8(16)13(9(17)5-7)21-12(22)6-24-15(23)14-10(18)2-3-11(19)20-14/h2-5H,6H2,1H3,(H,21,22)
InChIKeyNUJHEOAEMPAATN-UHFFFAOYSA-N
XLogP5.02
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.97
LogP ≤ 55.02
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-(3,4-dichloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 3644407
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 7351802
[2-(4-chloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2485209
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 23796072
[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 3-amino-6-chloropyridine-2-carboxylate
CID 71845694
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2485103
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2665914
[2-(4-methylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2339712
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2485085
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 27928519
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305332
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2382796

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 41156995) is [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is Cc1cc(Br)c(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)c(Br)c1.
What is the InChIKey of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is NUJHEOAEMPAATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2Cl2N2O3/c1-7-4-8(16)13(9(17)5-7)21-12(22)6-24-15(23)14-10(18)2-3-11(19)20-14/h2-5H,6H2,1H3,(H,21,22).
What are the key properties of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 496.97 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 41156995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).