[2-(2,4-dibromoanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

C14H8Br2Cl2N2O3 — CID 2355123

IUPAC[2-(2,4-dibromoanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cnc(Cl)c(Cl)c1)Nc1ccc(Br)cc1Br
InChIInChI=1S/C14H8Br2Cl2N2O3/c15-8-1-2-11(9(16)4-8)20-12(21)6-23-14(22)7-3-10(17)13(18)19-5-7/h1-5H,6H2,(H,20,21)
InChIKeyAXHWWHUBIPDELC-UHFFFAOYSA-N
MW482.94 g/mol
LogP4.71
Rot. Bonds4

About [2-(2,4-dibromoanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

[2-(2,4-dibromoanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 2355123) has the molecular formula C14H8Br2Cl2N2O3 and a molecular weight of 482.94 g/mol. Its IUPAC name is [2-(2,4-dibromoanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dibromoanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
PubChem CID2355123
Molecular FormulaC14H8Br2Cl2N2O3
Molecular Weight482.94 g/mol
Exact Mass479.83
IUPAC Name[2-(2,4-dibromoanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cnc(Cl)c(Cl)c1)Nc1ccc(Br)cc1Br
InChIInChI=1S/C14H8Br2Cl2N2O3/c15-8-1-2-11(9(16)4-8)20-12(21)6-23-14(22)7-3-10(17)13(18)19-5-7/h1-5H,6H2,(H,20,21)
InChIKeyAXHWWHUBIPDELC-UHFFFAOYSA-N
XLogP4.71
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.94
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(2,4-dibromoanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate 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

[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 46668430
[2-(2,5-dimethylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021790
[2-(2,4-dibromoanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2432324
[2-(4-fluoroanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2434348
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2425256
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2373927
[2-(2-butan-2-ylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 3908806
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 9231039
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2092523
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 7992345
[2-(ethoxycarbonylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021617
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021597

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dibromoanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [2-(2,4-dibromoanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (CID 2355123) is [2-(2,4-dibromoanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [2-(2,4-dibromoanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [2-(2,4-dibromoanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is O=C(COC(=O)c1cnc(Cl)c(Cl)c1)Nc1ccc(Br)cc1Br.
What is the InChIKey of [2-(2,4-dibromoanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is AXHWWHUBIPDELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Br2Cl2N2O3/c15-8-1-2-11(9(16)4-8)20-12(21)6-23-14(22)7-3-10(17)13(18)19-5-7/h1-5H,6H2,(H,20,21).
What are the key properties of [2-(2,4-dibromoanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
[2-(2,4-dibromoanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 482.94 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dibromoanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 2355123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).