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

C10H9BrO — CID 5372795

IUPAC(E)-4-(2-bromophenyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C10H9BrO/c1-8(12)6-7-9-4-2-3-5-10(9)11/h2-7H,1H3/b7-6+
InChIKeyYEXZDFFGPWZWBU-VOTSOKGWSA-N
MW225.09 g/mol
LogP3.05
Rot. Bonds2

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

(E)-4-(2-bromophenyl)but-3-en-2-one (PubChem CID 5372795) has the molecular formula C10H9BrO and a molecular weight of 225.09 g/mol. Its IUPAC name is (E)-4-(2-bromophenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(2-bromophenyl)but-3-en-2-one
PubChem CID5372795
Molecular FormulaC10H9BrO
Molecular Weight225.09 g/mol
Exact Mass223.98
IUPAC Name(E)-4-(2-bromophenyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C10H9BrO/c1-8(12)6-7-9-4-2-3-5-10(9)11/h2-7H,1H3/b7-6+
InChIKeyYEXZDFFGPWZWBU-VOTSOKGWSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-bromophenyl)but-3-en-2-one?
The IUPAC name of (E)-4-(2-bromophenyl)but-3-en-2-one (CID 5372795) is (E)-4-(2-bromophenyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(2-bromophenyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(2-bromophenyl)but-3-en-2-one is CC(=O)/C=C/c1ccccc1Br.
What is the InChIKey of (E)-4-(2-bromophenyl)but-3-en-2-one?
The InChIKey is YEXZDFFGPWZWBU-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H9BrO/c1-8(12)6-7-9-4-2-3-5-10(9)11/h2-7H,1H3/b7-6+.
What are the key properties of (E)-4-(2-bromophenyl)but-3-en-2-one?
(E)-4-(2-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-(2-bromophenyl)but-3-en-2-one is sourced from PubChem (CID 5372795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).