2-(3-bromo-5-ethylphenyl)propanal

C11H13BrO — CID 134639873

IUPAC2-(3-bromo-5-ethylphenyl)propanal
SMILESCCc1cc(Br)cc(C(C)C=O)c1
InChIInChI=1S/C11H13BrO/c1-3-9-4-10(8(2)7-13)6-11(12)5-9/h4-8H,3H2,1-2H3
InChIKeyXBQJSVCSBSUSOW-UHFFFAOYSA-N
MW241.13 g/mol
LogP3.31
Rot. Bonds3

About 2-(3-bromo-5-ethylphenyl)propanal

2-(3-bromo-5-ethylphenyl)propanal (PubChem CID 134639873) has the molecular formula C11H13BrO and a molecular weight of 241.13 g/mol. Its IUPAC name is 2-(3-bromo-5-ethylphenyl)propanal.

Molecular Properties

Compound Name2-(3-bromo-5-ethylphenyl)propanal
PubChem CID134639873
Molecular FormulaC11H13BrO
Molecular Weight241.13 g/mol
Exact Mass240.01
IUPAC Name2-(3-bromo-5-ethylphenyl)propanal
SMILESCCc1cc(Br)cc(C(C)C=O)c1
InChIInChI=1S/C11H13BrO/c1-3-9-4-10(8(2)7-13)6-11(12)5-9/h4-8H,3H2,1-2H3
InChIKeyXBQJSVCSBSUSOW-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
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

2-[3-(bromomethyl)-5-ethylphenyl]propanal
CID 134639779
2-(3-ethyl-5-methylphenyl)propanal
CID 134640033
2-(3-ethyl-5-methoxyphenyl)propanal
CID 134639392
1-(3-bromo-5-ethylphenyl)ethanol
CID 84692416
2-amino-1-(3-bromo-5-ethylphenyl)ethanol
CID 84704335
ethyl 2-(3-bromo-5-ethylphenyl)-2-hydroxyacetate
CID 117463051
(2R)-2-(4-bromophenyl)propanal
CID 39243198
2-(3,5-dichlorophenyl)propanal
CID 54061579
2-(3-propylphenyl)propanal
CID 105436614
2-(4-bromophenyl)propanal;ethane-1,2-diol
CID 175448284
1-bromo-3-ethyl-5-methylbenzene;ethane
CID 142064327
2-(3-amino-4-ethylphenyl)propanal
CID 134639349

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-ethylphenyl)propanal?
The IUPAC name of 2-(3-bromo-5-ethylphenyl)propanal (CID 134639873) is 2-(3-bromo-5-ethylphenyl)propanal.
What is the SMILES notation for 2-(3-bromo-5-ethylphenyl)propanal?
The canonical SMILES for 2-(3-bromo-5-ethylphenyl)propanal is CCc1cc(Br)cc(C(C)C=O)c1.
What is the InChIKey of 2-(3-bromo-5-ethylphenyl)propanal?
The InChIKey is XBQJSVCSBSUSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO/c1-3-9-4-10(8(2)7-13)6-11(12)5-9/h4-8H,3H2,1-2H3.
What are the key properties of 2-(3-bromo-5-ethylphenyl)propanal?
2-(3-bromo-5-ethylphenyl)propanal has a molecular weight of 241.13 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-ethylphenyl)propanal is sourced from PubChem (CID 134639873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).