4-[2-(4-bromophenyl)ethylamino]-4-oxobut-2-enoic acid

C12H12BrNO3 — CID 71379311

IUPAC4-[2-(4-bromophenyl)ethylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NCCc1ccc(Br)cc1
InChIInChI=1S/C12H12BrNO3/c13-10-3-1-9(2-4-10)7-8-14-11(15)5-6-12(16)17/h1-6H,7-8H2,(H,14,15)(H,16,17)
InChIKeyHEDXYNJEQKSNCE-UHFFFAOYSA-N
MW298.14 g/mol
LogP1.75
Rot. Bonds5

About 4-[2-(4-bromophenyl)ethylamino]-4-oxobut-2-enoic acid

4-[2-(4-bromophenyl)ethylamino]-4-oxobut-2-enoic acid (PubChem CID 71379311) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)ethylamino]-4-oxobut-2-enoic acid
PubChem CID71379311
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name4-[2-(4-bromophenyl)ethylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NCCc1ccc(Br)cc1
InChIInChI=1S/C12H12BrNO3/c13-10-3-1-9(2-4-10)7-8-14-11(15)5-6-12(16)17/h1-6H,7-8H2,(H,14,15)(H,16,17)
InChIKeyHEDXYNJEQKSNCE-UHFFFAOYSA-N
XLogP1.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[2-(4-bromophenyl)ethylamino]-4-oxobut-2-enoic acid
CID 91975323
(E)-N-[2-(4-bromophenyl)ethyl]but-2-enamide
CID 110478022
(E)-4-[2-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid
CID 115177285
4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]but-2-enoic acid
CID 4548807
(E)-3-(4-bromophenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 90355915
(E)-4-(2-naphthalen-2-ylethylamino)-4-oxobut-2-enoic acid
CID 115177298
1-[2-(4-bromophenyl)ethyl]-3-ethenylurea
CID 108909361
4-oxo-4-(2-phenylethylamino)but-2-enoate
CID 4295155
(Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid
CID 11107943
5-(4-bromophenyl)-N-(2-phenylethyl)pentanamide
CID 55752390
N-[2-(4-bromophenyl)ethyl]-3-oxobutanamide
CID 115176509
N-[2-(4-bromophenyl)ethyl]-1-cyanoformamide
CID 115172450

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[2-(4-bromophenyl)ethylamino]-4-oxobut-2-enoic acid (CID 71379311) is 4-[2-(4-bromophenyl)ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[2-(4-bromophenyl)ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[2-(4-bromophenyl)ethylamino]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)NCCc1ccc(Br)cc1.
What is the InChIKey of 4-[2-(4-bromophenyl)ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is HEDXYNJEQKSNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c13-10-3-1-9(2-4-10)7-8-14-11(15)5-6-12(16)17/h1-6H,7-8H2,(H,14,15)(H,16,17).
What are the key properties of 4-[2-(4-bromophenyl)ethylamino]-4-oxobut-2-enoic acid?
4-[2-(4-bromophenyl)ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 298.14 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 71379311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).