1-bromo-5-phenylhex-3-en-2-one

C12H13BrO — CID 164769432

IUPAC1-bromo-5-phenylhex-3-en-2-one
SMILESCC(C=CC(=O)CBr)c1ccccc1
InChIInChI=1S/C12H13BrO/c1-10(7-8-12(14)9-13)11-5-3-2-4-6-11/h2-8,10H,9H2,1H3
InChIKeyWJDOGHLALIQUGZ-UHFFFAOYSA-N
MW253.14 g/mol
LogP3.31
Rot. Bonds4

About 1-bromo-5-phenylhex-3-en-2-one

1-bromo-5-phenylhex-3-en-2-one (PubChem CID 164769432) has the molecular formula C12H13BrO and a molecular weight of 253.14 g/mol. Its IUPAC name is 1-bromo-5-phenylhex-3-en-2-one.

Molecular Properties

Compound Name1-bromo-5-phenylhex-3-en-2-one
PubChem CID164769432
Molecular FormulaC12H13BrO
Molecular Weight253.14 g/mol
Exact Mass252.01
IUPAC Name1-bromo-5-phenylhex-3-en-2-one
SMILESCC(C=CC(=O)CBr)c1ccccc1
InChIInChI=1S/C12H13BrO/c1-10(7-8-12(14)9-13)11-5-3-2-4-6-11/h2-8,10H,9H2,1H3
InChIKeyWJDOGHLALIQUGZ-UHFFFAOYSA-N
XLogP3.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(E,5S)-5-phenylhex-3-en-1-ol
CID 162402402
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ethyl 5-phenylhex-3-enoate
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dimethyl 2-[(E)-4-phenylpent-2-enyl]propanedioate
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(E)-4-methyl-6-phenylhept-4-en-2-one
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(2R,3R)-3-[(E,3S)-3-phenylbut-1-enoxy]butan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-phenylhex-3-en-2-one?
The IUPAC name of 1-bromo-5-phenylhex-3-en-2-one (CID 164769432) is 1-bromo-5-phenylhex-3-en-2-one.
What is the SMILES notation for 1-bromo-5-phenylhex-3-en-2-one?
The canonical SMILES for 1-bromo-5-phenylhex-3-en-2-one is CC(C=CC(=O)CBr)c1ccccc1.
What is the InChIKey of 1-bromo-5-phenylhex-3-en-2-one?
The InChIKey is WJDOGHLALIQUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO/c1-10(7-8-12(14)9-13)11-5-3-2-4-6-11/h2-8,10H,9H2,1H3.
What are the key properties of 1-bromo-5-phenylhex-3-en-2-one?
1-bromo-5-phenylhex-3-en-2-one has a molecular weight of 253.14 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-phenylhex-3-en-2-one is sourced from PubChem (CID 164769432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).