3-(4-bromophenyl)-2-chloropropanal

C9H8BrClO — CID 62394635

IUPAC3-(4-bromophenyl)-2-chloropropanal
SMILESO=CC(Cl)Cc1ccc(Br)cc1
InChIInChI=1S/C9H8BrClO/c10-8-3-1-7(2-4-8)5-9(11)6-12/h1-4,6,9H,5H2
InChIKeyXGLXOYSEYUHMKB-UHFFFAOYSA-N
MW247.52 g/mol
LogP2.80
Rot. Bonds3

About 3-(4-bromophenyl)-2-chloropropanal

3-(4-bromophenyl)-2-chloropropanal (PubChem CID 62394635) has the molecular formula C9H8BrClO and a molecular weight of 247.52 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-chloropropanal.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-chloropropanal
PubChem CID62394635
Molecular FormulaC9H8BrClO
Molecular Weight247.52 g/mol
Exact Mass245.94
IUPAC Name3-(4-bromophenyl)-2-chloropropanal
SMILESO=CC(Cl)Cc1ccc(Br)cc1
InChIInChI=1S/C9H8BrClO/c10-8-3-1-7(2-4-8)5-9(11)6-12/h1-4,6,9H,5H2
InChIKeyXGLXOYSEYUHMKB-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(4-bromophenyl)-2-chloropropanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-4-(2,3-dichloropropyl)benzene
CID 86177885
2-chloro-3-(3,5-dichlorophenyl)propanal
CID 62395185
1-bromo-4-(2-chlorobutyl)benzene
CID 18417634
2-chloro-3-pyrimidin-5-ylpropanal
CID 107590069
2-(4-bromophenyl)ethane-1,1-diol
CID 54153595
methyl 3-(4-bromophenyl)-2-chloropropanoate
CID 79021438
1-bromo-4-(2-bromopropyl)benzene
CID 63017795
3-(4-bromophenyl)-3-chloropropanal
CID 87667341
1-bromo-4-[2-chloro-2-(4-iodophenyl)ethyl]benzene
CID 63520066
1-bromo-4-[1-(4-bromophenyl)-3-chloropropan-2-yl]benzene
CID 79435566
1-bromo-4-(2,2-dimethoxyethyl)benzene
CID 11550515
2-(4-bromophenyl)-1-fluoroethanol
CID 163366125

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-chloropropanal?
The IUPAC name of 3-(4-bromophenyl)-2-chloropropanal (CID 62394635) is 3-(4-bromophenyl)-2-chloropropanal.
What is the SMILES notation for 3-(4-bromophenyl)-2-chloropropanal?
The canonical SMILES for 3-(4-bromophenyl)-2-chloropropanal is O=CC(Cl)Cc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2-chloropropanal?
The InChIKey is XGLXOYSEYUHMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO/c10-8-3-1-7(2-4-8)5-9(11)6-12/h1-4,6,9H,5H2.
What are the key properties of 3-(4-bromophenyl)-2-chloropropanal?
3-(4-bromophenyl)-2-chloropropanal has a molecular weight of 247.52 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-chloropropanal is sourced from PubChem (CID 62394635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).