[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] cyclohexanecarboxylate

C16H19Br2NO3 — CID 2342359

IUPAC[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] cyclohexanecarboxylate
SMILESCc1cc(Br)c(NC(=O)COC(=O)C2CCCCC2)c(Br)c1
InChIInChI=1S/C16H19Br2NO3/c1-10-7-12(17)15(13(18)8-10)19-14(20)9-22-16(21)11-5-3-2-4-6-11/h7-8,11H,2-6,9H2,1H3,(H,19,20)
InChIKeyLWRLESGJYVTVGL-UHFFFAOYSA-N
MW433.14 g/mol
LogP4.58
Rot. Bonds4

About [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] cyclohexanecarboxylate

[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] cyclohexanecarboxylate (PubChem CID 2342359) has the molecular formula C16H19Br2NO3 and a molecular weight of 433.14 g/mol. Its IUPAC name is [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] cyclohexanecarboxylate
PubChem CID2342359
Molecular FormulaC16H19Br2NO3
Molecular Weight433.14 g/mol
Exact Mass430.97
IUPAC Name[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] cyclohexanecarboxylate
SMILESCc1cc(Br)c(NC(=O)COC(=O)C2CCCCC2)c(Br)c1
InChIInChI=1S/C16H19Br2NO3/c1-10-7-12(17)15(13(18)8-10)19-14(20)9-22-16(21)11-5-3-2-4-6-11/h7-8,11H,2-6,9H2,1H3,(H,19,20)
InChIKeyLWRLESGJYVTVGL-UHFFFAOYSA-N
XLogP4.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.14
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] cyclohexanecarboxylate?
The IUPAC name of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] cyclohexanecarboxylate (CID 2342359) is [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] cyclohexanecarboxylate?
The canonical SMILES for [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] cyclohexanecarboxylate is Cc1cc(Br)c(NC(=O)COC(=O)C2CCCCC2)c(Br)c1.
What is the InChIKey of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] cyclohexanecarboxylate?
The InChIKey is LWRLESGJYVTVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Br2NO3/c1-10-7-12(17)15(13(18)8-10)19-14(20)9-22-16(21)11-5-3-2-4-6-11/h7-8,11H,2-6,9H2,1H3,(H,19,20).
What are the key properties of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] cyclohexanecarboxylate?
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] cyclohexanecarboxylate has a molecular weight of 433.14 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] cyclohexanecarboxylate is sourced from PubChem (CID 2342359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).