[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate

C14H15Br2NO3 — CID 5016818

IUPAC[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
SMILESCc1cc(Br)c(NC(=O)COC(=O)C2CC2C)c(Br)c1
InChIInChI=1S/C14H15Br2NO3/c1-7-3-10(15)13(11(16)4-7)17-12(18)6-20-14(19)9-5-8(9)2/h3-4,8-9H,5-6H2,1-2H3,(H,17,18)
InChIKeyYNWJQVKUWQLVLH-UHFFFAOYSA-N
MW405.09 g/mol
LogP3.66
Rot. Bonds4

About [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate

[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate (PubChem CID 5016818) has the molecular formula C14H15Br2NO3 and a molecular weight of 405.09 g/mol. Its IUPAC name is [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
PubChem CID5016818
Molecular FormulaC14H15Br2NO3
Molecular Weight405.09 g/mol
Exact Mass402.94
IUPAC Name[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
SMILESCc1cc(Br)c(NC(=O)COC(=O)C2CC2C)c(Br)c1
InChIInChI=1S/C14H15Br2NO3/c1-7-3-10(15)13(11(16)4-7)17-12(18)6-20-14(19)9-5-8(9)2/h3-4,8-9H,5-6H2,1-2H3,(H,17,18)
InChIKeyYNWJQVKUWQLVLH-UHFFFAOYSA-N
XLogP3.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.09
LogP ≤ 53.66
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] 2-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate (CID 5016818) is [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate is Cc1cc(Br)c(NC(=O)COC(=O)C2CC2C)c(Br)c1.
What is the InChIKey of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate?
The InChIKey is YNWJQVKUWQLVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2NO3/c1-7-3-10(15)13(11(16)4-7)17-12(18)6-20-14(19)9-5-8(9)2/h3-4,8-9H,5-6H2,1-2H3,(H,17,18).
What are the key properties of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate?
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate has a molecular weight of 405.09 g/mol, XLogP of 3.66, 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] 2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 5016818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).