[2-(4-bromo-3-methylanilino)-2-oxoethyl] acetate

C11H12BrNO3 — CID 2109630

IUPAC[2-(4-bromo-3-methylanilino)-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C11H12BrNO3/c1-7-5-9(3-4-10(7)12)13-11(15)6-16-8(2)14/h3-5H,6H2,1-2H3,(H,13,15)
InChIKeyDMZUYWAQXIRYBU-UHFFFAOYSA-N
MW286.13 g/mol
LogP2.26
Rot. Bonds3

About [2-(4-bromo-3-methylanilino)-2-oxoethyl] acetate

[2-(4-bromo-3-methylanilino)-2-oxoethyl] acetate (PubChem CID 2109630) has the molecular formula C11H12BrNO3 and a molecular weight of 286.13 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] acetate
PubChem CID2109630
Molecular FormulaC11H12BrNO3
Molecular Weight286.13 g/mol
Exact Mass285.00
IUPAC Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C11H12BrNO3/c1-7-5-9(3-4-10(7)12)13-11(15)6-16-8(2)14/h3-5H,6H2,1-2H3,(H,13,15)
InChIKeyDMZUYWAQXIRYBU-UHFFFAOYSA-N
XLogP2.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] acetate?
The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] acetate (CID 2109630) is [2-(4-bromo-3-methylanilino)-2-oxoethyl] acetate.
What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl] acetate?
The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl] acetate is CC(=O)OCC(=O)Nc1ccc(Br)c(C)c1.
What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl] acetate?
The InChIKey is DMZUYWAQXIRYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-7-5-9(3-4-10(7)12)13-11(15)6-16-8(2)14/h3-5H,6H2,1-2H3,(H,13,15).
What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl] acetate?
[2-(4-bromo-3-methylanilino)-2-oxoethyl] acetate has a molecular weight of 286.13 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-methylanilino)-2-oxoethyl] acetate is sourced from PubChem (CID 2109630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).