(E)-4-(4-bromophenyl)but-2-enal

C10H9BrO — CID 105482743

IUPAC(E)-4-(4-bromophenyl)but-2-enal
SMILESO=C/C=C/Cc1ccc(Br)cc1
InChIInChI=1S/C10H9BrO/c11-10-6-4-9(5-7-10)3-1-2-8-12/h1-2,4-8H,3H2/b2-1+
InChIKeyVKXQESJCUGCVJZ-OWOJBTEDSA-N
MW225.09 g/mol
LogP2.75
Rot. Bonds3

About (E)-4-(4-bromophenyl)but-2-enal

(E)-4-(4-bromophenyl)but-2-enal (PubChem CID 105482743) has the molecular formula C10H9BrO and a molecular weight of 225.09 g/mol. Its IUPAC name is (E)-4-(4-bromophenyl)but-2-enal.

Molecular Properties

Compound Name(E)-4-(4-bromophenyl)but-2-enal
PubChem CID105482743
Molecular FormulaC10H9BrO
Molecular Weight225.09 g/mol
Exact Mass223.98
IUPAC Name(E)-4-(4-bromophenyl)but-2-enal
SMILESO=C/C=C/Cc1ccc(Br)cc1
InChIInChI=1S/C10H9BrO/c11-10-6-4-9(5-7-10)3-1-2-8-12/h1-2,4-8H,3H2/b2-1+
InChIKeyVKXQESJCUGCVJZ-OWOJBTEDSA-N
XLogP2.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.09
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Bromobenzaldehyde
CID 70741
alpha-Bromocinnamaldehyde
CID 21585
(3E)-4-(4-Bromophenyl)-3-buten-2-one
CID 968918
2-Propenal, 2-bromo-3-phenyl-, (Z)-
CID 5369403
4-Phenyl-2-butenal
CID 11008054
2-(4-Bromophenyl)-2-oxoacetaldehyde
CID 233586
Trans-4-bromocinnamaldehyde
CID 6285035
Cinnamaldehyde, p-bromo-beta-chloro-
CID 6433595
2-(4-Bromophenyl)acetaldehyde
CID 11052612
Cinnamaldehyde, alpha-bromo-
CID 5354805
(6E)-6-[(E)-3-(4-bromophenyl)prop-2-enylidene]cyclohex-2-en-1-one
CID 155667034
3-(4-Bromophenyl)-3-oxopropanal
CID 235523

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-bromophenyl)but-2-enal?
The IUPAC name of (E)-4-(4-bromophenyl)but-2-enal (CID 105482743) is (E)-4-(4-bromophenyl)but-2-enal.
What is the SMILES notation for (E)-4-(4-bromophenyl)but-2-enal?
The canonical SMILES for (E)-4-(4-bromophenyl)but-2-enal is O=C/C=C/Cc1ccc(Br)cc1.
What is the InChIKey of (E)-4-(4-bromophenyl)but-2-enal?
The InChIKey is VKXQESJCUGCVJZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H9BrO/c11-10-6-4-9(5-7-10)3-1-2-8-12/h1-2,4-8H,3H2/b2-1+.
What are the key properties of (E)-4-(4-bromophenyl)but-2-enal?
(E)-4-(4-bromophenyl)but-2-enal has a molecular weight of 225.09 g/mol, XLogP of 2.75, 3 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-2-enal is sourced from PubChem (CID 105482743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).