(E)-4-(4-bromophenyl)but-3-en-2-one

C10H9BrO — CID 968918

IUPAC(E)-4-(4-bromophenyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C10H9BrO/c1-8(12)2-3-9-4-6-10(11)7-5-9/h2-7H,1H3/b3-2+
InChIKeyZQNVTVOTCKZKHJ-NSCUHMNNSA-N
MW225.09 g/mol
LogP3.05
Rot. Bonds2

About (E)-4-(4-bromophenyl)but-3-en-2-one

(E)-4-(4-bromophenyl)but-3-en-2-one (PubChem CID 968918) has the molecular formula C10H9BrO and a molecular weight of 225.09 g/mol. Its IUPAC name is (E)-4-(4-bromophenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-bromophenyl)but-3-en-2-one
PubChem CID968918
Molecular FormulaC10H9BrO
Molecular Weight225.09 g/mol
Exact Mass223.98
IUPAC Name(E)-4-(4-bromophenyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C10H9BrO/c1-8(12)2-3-9-4-6-10(11)7-5-9/h2-7H,1H3/b3-2+
InChIKeyZQNVTVOTCKZKHJ-NSCUHMNNSA-N
XLogP3.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.09
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-4-(4-bromophenyl)but-3-en-2-one 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 (E)-4-(4-bromophenyl)but-3-en-2-one?
The IUPAC name of (E)-4-(4-bromophenyl)but-3-en-2-one (CID 968918) is (E)-4-(4-bromophenyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(4-bromophenyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(4-bromophenyl)but-3-en-2-one is CC(=O)/C=C/c1ccc(Br)cc1.
What is the InChIKey of (E)-4-(4-bromophenyl)but-3-en-2-one?
The InChIKey is ZQNVTVOTCKZKHJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H9BrO/c1-8(12)2-3-9-4-6-10(11)7-5-9/h2-7H,1H3/b3-2+.
What are the key properties of (E)-4-(4-bromophenyl)but-3-en-2-one?
(E)-4-(4-bromophenyl)but-3-en-2-one has a molecular weight of 225.09 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-bromophenyl)but-3-en-2-one is sourced from PubChem (CID 968918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).