diethyl (E)-2-(4-bromoanilino)but-2-enedioate

C14H16BrNO4 — CID 5376384

IUPACdiethyl (E)-2-(4-bromoanilino)but-2-enedioate
SMILESCCOC(=O)/C=C(/Nc1ccc(Br)cc1)C(=O)OCC
InChIInChI=1S/C14H16BrNO4/c1-3-19-13(17)9-12(14(18)20-4-2)16-11-7-5-10(15)6-8-11/h5-9,16H,3-4H2,1-2H3/b12-9+
InChIKeyDKJZGGXRRHPYSA-FMIVXFBMSA-N
MW342.19 g/mol
LogP2.87
Rot. Bonds6

About diethyl (E)-2-(4-bromoanilino)but-2-enedioate

diethyl (E)-2-(4-bromoanilino)but-2-enedioate (PubChem CID 5376384) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is diethyl (E)-2-(4-bromoanilino)but-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-(4-bromoanilino)but-2-enedioate
PubChem CID5376384
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Namediethyl (E)-2-(4-bromoanilino)but-2-enedioate
SMILESCCOC(=O)/C=C(/Nc1ccc(Br)cc1)C(=O)OCC
InChIInChI=1S/C14H16BrNO4/c1-3-19-13(17)9-12(14(18)20-4-2)16-11-7-5-10(15)6-8-11/h5-9,16H,3-4H2,1-2H3/b12-9+
InChIKeyDKJZGGXRRHPYSA-FMIVXFBMSA-N
XLogP2.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl (E)-2-(4-bromoanilino)but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-(4-bromoanilino)but-2-enedioate?
The IUPAC name of diethyl (E)-2-(4-bromoanilino)but-2-enedioate (CID 5376384) is diethyl (E)-2-(4-bromoanilino)but-2-enedioate.
What is the SMILES notation for diethyl (E)-2-(4-bromoanilino)but-2-enedioate?
The canonical SMILES for diethyl (E)-2-(4-bromoanilino)but-2-enedioate is CCOC(=O)/C=C(/Nc1ccc(Br)cc1)C(=O)OCC.
What is the InChIKey of diethyl (E)-2-(4-bromoanilino)but-2-enedioate?
The InChIKey is DKJZGGXRRHPYSA-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-3-19-13(17)9-12(14(18)20-4-2)16-11-7-5-10(15)6-8-11/h5-9,16H,3-4H2,1-2H3/b12-9+.
What are the key properties of diethyl (E)-2-(4-bromoanilino)but-2-enedioate?
diethyl (E)-2-(4-bromoanilino)but-2-enedioate has a molecular weight of 342.19 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-(4-bromoanilino)but-2-enedioate is sourced from PubChem (CID 5376384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).