2-(3-bromo-4-methylphenyl)acetaldehyde

C9H9BrO — CID 54038789

IUPAC2-(3-bromo-4-methylphenyl)acetaldehyde
SMILESCc1ccc(CC=O)cc1Br
InChIInChI=1S/C9H9BrO/c1-7-2-3-8(4-5-11)6-9(7)10/h2-3,5-6H,4H2,1H3
InChIKeyLOGILZBTHLLWAZ-UHFFFAOYSA-N
MW213.07 g/mol
LogP2.50
Rot. Bonds2

About 2-(3-bromo-4-methylphenyl)acetaldehyde

2-(3-bromo-4-methylphenyl)acetaldehyde (PubChem CID 54038789) has the molecular formula C9H9BrO and a molecular weight of 213.07 g/mol. Its IUPAC name is 2-(3-bromo-4-methylphenyl)acetaldehyde.

Molecular Properties

Compound Name2-(3-bromo-4-methylphenyl)acetaldehyde
PubChem CID54038789
Molecular FormulaC9H9BrO
Molecular Weight213.07 g/mol
Exact Mass211.98
IUPAC Name2-(3-bromo-4-methylphenyl)acetaldehyde
SMILESCc1ccc(CC=O)cc1Br
InChIInChI=1S/C9H9BrO/c1-7-2-3-8(4-5-11)6-9(7)10/h2-3,5-6H,4H2,1H3
InChIKeyLOGILZBTHLLWAZ-UHFFFAOYSA-N
XLogP2.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.07
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(3-bromo-4-methylphenyl)acetaldehyde 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

2-(3-bromo-4-chlorophenyl)acetaldehyde
CID 83240739
2-(3-bromo-4-methylsulfanylphenyl)acetaldehyde
CID 87425969
N-[(3-bromo-4-methylphenyl)methyl]ethanamine
CID 81471854
ethane;2-[4-(2-oxoethyl)phenyl]acetaldehyde
CID 90946532
N-[(3-bromo-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 105401425
N-[(3-bromo-4-methylphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 113344499
1-(3-bromo-4-methylphenyl)propan-2-amine
CID 83710327
2-(5-bromo-6-methyl-3-pyridinyl)acetaldehyde
CID 83886231
3-(3-bromo-4-methylphenyl)propan-1-amine
CID 82054491
2-bromo-4-(3-chloropropyl)-1-methylbenzene
CID 53416639
N-[1-(3-bromo-4-methylphenyl)-3-methylbutan-2-yl]formamide;carbon dioxide
CID 160711401
N-[(3-bromo-4-methylphenyl)methyl]-1-(3,4-difluorophenyl)methanamine
CID 115876137

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylphenyl)acetaldehyde?
The IUPAC name of 2-(3-bromo-4-methylphenyl)acetaldehyde (CID 54038789) is 2-(3-bromo-4-methylphenyl)acetaldehyde.
What is the SMILES notation for 2-(3-bromo-4-methylphenyl)acetaldehyde?
The canonical SMILES for 2-(3-bromo-4-methylphenyl)acetaldehyde is Cc1ccc(CC=O)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methylphenyl)acetaldehyde?
The InChIKey is LOGILZBTHLLWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO/c1-7-2-3-8(4-5-11)6-9(7)10/h2-3,5-6H,4H2,1H3.
What are the key properties of 2-(3-bromo-4-methylphenyl)acetaldehyde?
2-(3-bromo-4-methylphenyl)acetaldehyde has a molecular weight of 213.07 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylphenyl)acetaldehyde is sourced from PubChem (CID 54038789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).