2-bromo-2-(2-methylphenyl)propanal

C10H11BrO — CID 87165825

IUPAC2-bromo-2-(2-methylphenyl)propanal
SMILESCc1ccccc1C(C)(Br)C=O
InChIInChI=1S/C10H11BrO/c1-8-5-3-4-6-9(8)10(2,11)7-12/h3-7H,1-2H3
InChIKeyZCQLLMUPWGSKNI-UHFFFAOYSA-N
MW227.10 g/mol
LogP2.80
Rot. Bonds2

About 2-bromo-2-(2-methylphenyl)propanal

2-bromo-2-(2-methylphenyl)propanal (PubChem CID 87165825) has the molecular formula C10H11BrO and a molecular weight of 227.10 g/mol. Its IUPAC name is 2-bromo-2-(2-methylphenyl)propanal.

Molecular Properties

Compound Name2-bromo-2-(2-methylphenyl)propanal
PubChem CID87165825
Molecular FormulaC10H11BrO
Molecular Weight227.10 g/mol
Exact Mass226.00
IUPAC Name2-bromo-2-(2-methylphenyl)propanal
SMILESCc1ccccc1C(C)(Br)C=O
InChIInChI=1S/C10H11BrO/c1-8-5-3-4-6-9(8)10(2,11)7-12/h3-7H,1-2H3
InChIKeyZCQLLMUPWGSKNI-UHFFFAOYSA-N
XLogP2.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.10
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 2-bromo-2-(2-methylphenyl)propanal 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-(2,3-dimethylphenyl)-2-hydroxypropanal
CID 66040528
1-[1-[1,1-bis(2-methylphenyl)ethoxy]-1-(2-methylphenyl)ethyl]-2-methylbenzene
CID 67863752
formic acid;1,2-xylene
CID 175948526
2-(2-hydroxyphenyl)-2-methylpropanal
CID 88788107
N-(bromomethyl)-2-methyl-2-(2-methylphenyl)propan-1-amine
CID 115262622
2-bromo-2-pyridin-3-ylpropanal
CID 174678560
2-(2-iodophenyl)-2-methylpropanal
CID 117046923
1-(2,3-dimethylbutan-2-yl)-2-methylbenzene
CID 14195588
1-(1-fluoro-1-iodoethyl)-2-methylbenzene
CID 170359847
2-bromo-2-(4-fluorophenyl)propanal
CID 174941375
1-tert-butyl-2-methylbenzene;N,N-dimethylmethanamine;ethane
CID 157275483
acetylene;1,2-xylene
CID 175515922

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(2-methylphenyl)propanal?
The IUPAC name of 2-bromo-2-(2-methylphenyl)propanal (CID 87165825) is 2-bromo-2-(2-methylphenyl)propanal.
What is the SMILES notation for 2-bromo-2-(2-methylphenyl)propanal?
The canonical SMILES for 2-bromo-2-(2-methylphenyl)propanal is Cc1ccccc1C(C)(Br)C=O.
What is the InChIKey of 2-bromo-2-(2-methylphenyl)propanal?
The InChIKey is ZCQLLMUPWGSKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO/c1-8-5-3-4-6-9(8)10(2,11)7-12/h3-7H,1-2H3.
What are the key properties of 2-bromo-2-(2-methylphenyl)propanal?
2-bromo-2-(2-methylphenyl)propanal has a molecular weight of 227.10 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(2-methylphenyl)propanal is sourced from PubChem (CID 87165825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).