4-(2-bromo-5-chlorophenyl)but-3-enal

C10H8BrClO — CID 170482888

IUPAC4-(2-bromo-5-chlorophenyl)but-3-enal
SMILESO=CCC=Cc1cc(Cl)ccc1Br
InChIInChI=1S/C10H8BrClO/c11-10-5-4-9(12)7-8(10)3-1-2-6-13/h1,3-7H,2H2
InChIKeyVTZZLQKXUDWIKW-UHFFFAOYSA-N
MW259.53 g/mol
LogP3.70
Rot. Bonds3

About 4-(2-bromo-5-chlorophenyl)but-3-enal

4-(2-bromo-5-chlorophenyl)but-3-enal (PubChem CID 170482888) has the molecular formula C10H8BrClO and a molecular weight of 259.53 g/mol. Its IUPAC name is 4-(2-bromo-5-chlorophenyl)but-3-enal.

Molecular Properties

Compound Name4-(2-bromo-5-chlorophenyl)but-3-enal
PubChem CID170482888
Molecular FormulaC10H8BrClO
Molecular Weight259.53 g/mol
Exact Mass257.94
IUPAC Name4-(2-bromo-5-chlorophenyl)but-3-enal
SMILESO=CCC=Cc1cc(Cl)ccc1Br
InChIInChI=1S/C10H8BrClO/c11-10-5-4-9(12)7-8(10)3-1-2-6-13/h1,3-7H,2H2
InChIKeyVTZZLQKXUDWIKW-UHFFFAOYSA-N
XLogP3.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.53
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(2,4-dichlorophenyl)but-3-enal
CID 87333771
N-[4-(2-bromo-5-chlorophenyl)but-3-enyl]acetamide
CID 170489725
S-[4-(2-bromo-5-chlorophenyl)but-3-enyl] ethanethioate
CID 170481167
2-(2-bromo-5-chlorophenyl)acetaldehyde
CID 66159966
5-chloro-2-hydroxy-3-(4-oxobut-1-enyl)benzaldehyde
CID 170482087
2-(3-bromoprop-1-enyl)-5-chlorobenzaldehyde
CID 169475353
ethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 139488565
methyl 3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 169479768
1-bromo-2,4-dichlorobenzene;propanal
CID 174560641
1,4-dichloro-2-(3-chloroprop-1-enyl)benzene
CID 169476910
(NE)-N-[(2-bromo-5-chlorophenyl)methylidene]hydroxylamine
CID 59052755
4-(2-amino-5-chloro-3-nitrophenyl)but-3-enal
CID 170482446

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5-chlorophenyl)but-3-enal?
The IUPAC name of 4-(2-bromo-5-chlorophenyl)but-3-enal (CID 170482888) is 4-(2-bromo-5-chlorophenyl)but-3-enal.
What is the SMILES notation for 4-(2-bromo-5-chlorophenyl)but-3-enal?
The canonical SMILES for 4-(2-bromo-5-chlorophenyl)but-3-enal is O=CCC=Cc1cc(Cl)ccc1Br.
What is the InChIKey of 4-(2-bromo-5-chlorophenyl)but-3-enal?
The InChIKey is VTZZLQKXUDWIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClO/c11-10-5-4-9(12)7-8(10)3-1-2-6-13/h1,3-7H,2H2.
What are the key properties of 4-(2-bromo-5-chlorophenyl)but-3-enal?
4-(2-bromo-5-chlorophenyl)but-3-enal has a molecular weight of 259.53 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-5-chlorophenyl)but-3-enal is sourced from PubChem (CID 170482888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).