3-(2-bromo-4-chlorophenyl)propanal

C9H8BrClO — CID 117372251

IUPAC3-(2-bromo-4-chlorophenyl)propanal
SMILESO=CCCc1ccc(Cl)cc1Br
InChIInChI=1S/C9H8BrClO/c10-9-6-8(11)4-3-7(9)2-1-5-12/h3-6H,1-2H2
InChIKeyRJQQHSOFXHJKCU-UHFFFAOYSA-N
MW247.52 g/mol
LogP3.23
Rot. Bonds3

About 3-(2-bromo-4-chlorophenyl)propanal

3-(2-bromo-4-chlorophenyl)propanal (PubChem CID 117372251) has the molecular formula C9H8BrClO and a molecular weight of 247.52 g/mol. Its IUPAC name is 3-(2-bromo-4-chlorophenyl)propanal.

Molecular Properties

Compound Name3-(2-bromo-4-chlorophenyl)propanal
PubChem CID117372251
Molecular FormulaC9H8BrClO
Molecular Weight247.52 g/mol
Exact Mass245.94
IUPAC Name3-(2-bromo-4-chlorophenyl)propanal
SMILESO=CCCc1ccc(Cl)cc1Br
InChIInChI=1S/C9H8BrClO/c10-9-6-8(11)4-3-7(9)2-1-5-12/h3-6H,1-2H2
InChIKeyRJQQHSOFXHJKCU-UHFFFAOYSA-N
XLogP3.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.52
LogP ≤ 53.23
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

3-(2,4-dichlorophenyl)propanal;ethane
CID 143735610
2-[2-(2-bromo-4-chlorophenyl)ethyl]-5-chloroaniline
CID 10783688
5-chloro-2-(3-oxopropyl)benzoic acid
CID 19737241
2-(2-bromo-5-chlorophenyl)acetaldehyde
CID 66159966
(2-bromo-4-chlorophenyl)methanesulfonamide
CID 71683198
3-[2-bromo-4-(trifluoromethoxy)phenyl]propanal
CID 134621372
3-[4-(benzenesulfonyl)-2-bromophenyl]propanal
CID 86612272
2-(2-bromo-4-chlorophenyl)-1-cyclopropylethanone
CID 162682216
N-[(2-bromo-4-chlorophenyl)methyl]ethanamine
CID 81497013
(E)-1-(2-bromo-4-chlorophenyl)pent-3-en-2-one
CID 56930692
2-(2,4-dichlorophenyl)acetaldehyde
CID 15948879
1-bromo-2,4-dichlorobenzene;propanal
CID 174560641

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-chlorophenyl)propanal?
The IUPAC name of 3-(2-bromo-4-chlorophenyl)propanal (CID 117372251) is 3-(2-bromo-4-chlorophenyl)propanal.
What is the SMILES notation for 3-(2-bromo-4-chlorophenyl)propanal?
The canonical SMILES for 3-(2-bromo-4-chlorophenyl)propanal is O=CCCc1ccc(Cl)cc1Br.
What is the InChIKey of 3-(2-bromo-4-chlorophenyl)propanal?
The InChIKey is RJQQHSOFXHJKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO/c10-9-6-8(11)4-3-7(9)2-1-5-12/h3-6H,1-2H2.
What are the key properties of 3-(2-bromo-4-chlorophenyl)propanal?
3-(2-bromo-4-chlorophenyl)propanal has a molecular weight of 247.52 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-chlorophenyl)propanal is sourced from PubChem (CID 117372251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).