3-(3-bromo-2,5-dimethylphenyl)propanal

C11H13BrO — CID 117354306

IUPAC3-(3-bromo-2,5-dimethylphenyl)propanal
SMILESCc1cc(Br)c(C)c(CCC=O)c1
InChIInChI=1S/C11H13BrO/c1-8-6-10(4-3-5-13)9(2)11(12)7-8/h5-7H,3-4H2,1-2H3
InChIKeyJHFHPXMRSPVZMW-UHFFFAOYSA-N
MW241.13 g/mol
LogP3.20
Rot. Bonds3

About 3-(3-bromo-2,5-dimethylphenyl)propanal

3-(3-bromo-2,5-dimethylphenyl)propanal (PubChem CID 117354306) has the molecular formula C11H13BrO and a molecular weight of 241.13 g/mol. Its IUPAC name is 3-(3-bromo-2,5-dimethylphenyl)propanal.

Molecular Properties

Compound Name3-(3-bromo-2,5-dimethylphenyl)propanal
PubChem CID117354306
Molecular FormulaC11H13BrO
Molecular Weight241.13 g/mol
Exact Mass240.01
IUPAC Name3-(3-bromo-2,5-dimethylphenyl)propanal
SMILESCc1cc(Br)c(C)c(CCC=O)c1
InChIInChI=1S/C11H13BrO/c1-8-6-10(4-3-5-13)9(2)11(12)7-8/h5-7H,3-4H2,1-2H3
InChIKeyJHFHPXMRSPVZMW-UHFFFAOYSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.13
LogP ≤ 53.20
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-(3-bromo-2-hydroxy-5-methylphenyl)propanal
CID 166772839
3-(3-bromo-2-fluoro-5-methylphenyl)propanal
CID 117363986
3-(5-bromo-4-methyl-3-pyridinyl)propanal
CID 75406621
3-(2,6-dibromo-4-methylphenyl)propanal;2-methoxy-2-methylpropane
CID 143664284
3-(3-chloro-2-fluoro-5-methylphenyl)propanal
CID 117289566
3-(2-bromo-5-methoxy-4-methylphenyl)propanal
CID 117395582
3-(2-hydroxy-4,5-dimethylphenyl)propanal
CID 117277791
3-(5-methyl-2-propan-2-ylphenyl)propanal
CID 143556879
3,4-dimethyl-5-(3-oxopropyl)benzoic acid
CID 117294638
3-(5-bromo-2-fluoro-3-methylphenyl)propanal
CID 117363991
3-(3-bromo-2,5-dimethoxyphenyl)propanal
CID 117434967
3-(4-methyl-2-methylsulfonylphenyl)propanal
CID 117325699

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,5-dimethylphenyl)propanal?
The IUPAC name of 3-(3-bromo-2,5-dimethylphenyl)propanal (CID 117354306) is 3-(3-bromo-2,5-dimethylphenyl)propanal.
What is the SMILES notation for 3-(3-bromo-2,5-dimethylphenyl)propanal?
The canonical SMILES for 3-(3-bromo-2,5-dimethylphenyl)propanal is Cc1cc(Br)c(C)c(CCC=O)c1.
What is the InChIKey of 3-(3-bromo-2,5-dimethylphenyl)propanal?
The InChIKey is JHFHPXMRSPVZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO/c1-8-6-10(4-3-5-13)9(2)11(12)7-8/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-(3-bromo-2,5-dimethylphenyl)propanal?
3-(3-bromo-2,5-dimethylphenyl)propanal has a molecular weight of 241.13 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2,5-dimethylphenyl)propanal is sourced from PubChem (CID 117354306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).