[2-(2-bromoanilino)-2-oxoethyl] (E)-but-2-enoate

C12H12BrNO3 — CID 2355441

IUPAC[2-(2-bromoanilino)-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1ccccc1Br
InChIInChI=1S/C12H12BrNO3/c1-2-5-12(16)17-8-11(15)14-10-7-4-3-6-9(10)13/h2-7H,8H2,1H3,(H,14,15)/b5-2+
InChIKeyKQSNHKJRWKVWEW-GORDUTHDSA-N
MW298.14 g/mol
LogP2.51
Rot. Bonds4

About [2-(2-bromoanilino)-2-oxoethyl] (E)-but-2-enoate

[2-(2-bromoanilino)-2-oxoethyl] (E)-but-2-enoate (PubChem CID 2355441) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] (E)-but-2-enoate
PubChem CID2355441
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1ccccc1Br
InChIInChI=1S/C12H12BrNO3/c1-2-5-12(16)17-8-11(15)14-10-7-4-3-6-9(10)13/h2-7H,8H2,1H3,(H,14,15)/b5-2+
InChIKeyKQSNHKJRWKVWEW-GORDUTHDSA-N
XLogP2.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] (E)-but-2-enoate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] (E)-but-2-enoate (CID 2355441) is [2-(2-bromoanilino)-2-oxoethyl] (E)-but-2-enoate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] (E)-but-2-enoate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] (E)-but-2-enoate is C/C=C/C(=O)OCC(=O)Nc1ccccc1Br.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] (E)-but-2-enoate?
The InChIKey is KQSNHKJRWKVWEW-GORDUTHDSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-2-5-12(16)17-8-11(15)14-10-7-4-3-6-9(10)13/h2-7H,8H2,1H3,(H,14,15)/b5-2+.
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] (E)-but-2-enoate?
[2-(2-bromoanilino)-2-oxoethyl] (E)-but-2-enoate has a molecular weight of 298.14 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] (E)-but-2-enoate is sourced from PubChem (CID 2355441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).