2-bromo-3-phenylpropanal;ethane

C11H15BrO — CID 90858202

IUPAC2-bromo-3-phenylpropanal;ethane
SMILESCC.O=CC(Br)Cc1ccccc1
InChIInChI=1S/C9H9BrO.C2H6/c10-9(7-11)6-8-4-2-1-3-5-8;1-2/h1-5,7,9H,6H2;1-2H3
InChIKeyUVVHXSFYNAEAMI-UHFFFAOYSA-N
MW243.14 g/mol
LogP3.22
Rot. Bonds3

About 2-bromo-3-phenylpropanal;ethane

2-bromo-3-phenylpropanal;ethane (PubChem CID 90858202) has the molecular formula C11H15BrO and a molecular weight of 243.14 g/mol. Its IUPAC name is 2-bromo-3-phenylpropanal;ethane.

Molecular Properties

Compound Name2-bromo-3-phenylpropanal;ethane
PubChem CID90858202
Molecular FormulaC11H15BrO
Molecular Weight243.14 g/mol
Exact Mass242.03
IUPAC Name2-bromo-3-phenylpropanal;ethane
SMILESCC.O=CC(Br)Cc1ccccc1
InChIInChI=1S/C9H9BrO.C2H6/c10-9(7-11)6-8-4-2-1-3-5-8;1-2/h1-5,7,9H,6H2;1-2H3
InChIKeyUVVHXSFYNAEAMI-UHFFFAOYSA-N
XLogP3.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.14
LogP ≤ 53.22
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'}

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Related Compounds

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(2R)-2-iodo-3-phenylpropanal
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(2S)-2-benzyl-3,3-dimethylbutanal
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2-(dimethylamino)-3-phenylpropanal
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2-bromo-3-phenylpropanamide
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-phenylpropanal;ethane?
The IUPAC name of 2-bromo-3-phenylpropanal;ethane (CID 90858202) is 2-bromo-3-phenylpropanal;ethane.
What is the SMILES notation for 2-bromo-3-phenylpropanal;ethane?
The canonical SMILES for 2-bromo-3-phenylpropanal;ethane is CC.O=CC(Br)Cc1ccccc1.
What is the InChIKey of 2-bromo-3-phenylpropanal;ethane?
The InChIKey is UVVHXSFYNAEAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO.C2H6/c10-9(7-11)6-8-4-2-1-3-5-8;1-2/h1-5,7,9H,6H2;1-2H3.
What are the key properties of 2-bromo-3-phenylpropanal;ethane?
2-bromo-3-phenylpropanal;ethane has a molecular weight of 243.14 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-phenylpropanal;ethane is sourced from PubChem (CID 90858202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).