(E)-1-(2-bromophenyl)hex-3-en-2-one

C12H13BrO — CID 103454323

IUPAC(E)-1-(2-bromophenyl)hex-3-en-2-one
SMILESCC/C=C/C(=O)Cc1ccccc1Br
InChIInChI=1S/C12H13BrO/c1-2-3-7-11(14)9-10-6-4-5-8-12(10)13/h3-8H,2,9H2,1H3/b7-3+
InChIKeyKRLJGRUIMMBVNY-XVNBXDOJSA-N
MW253.14 g/mol
LogP3.53
Rot. Bonds4

About (E)-1-(2-bromophenyl)hex-3-en-2-one

(E)-1-(2-bromophenyl)hex-3-en-2-one (PubChem CID 103454323) has the molecular formula C12H13BrO and a molecular weight of 253.14 g/mol. Its IUPAC name is (E)-1-(2-bromophenyl)hex-3-en-2-one.

Molecular Properties

Compound Name(E)-1-(2-bromophenyl)hex-3-en-2-one
PubChem CID103454323
Molecular FormulaC12H13BrO
Molecular Weight253.14 g/mol
Exact Mass252.01
IUPAC Name(E)-1-(2-bromophenyl)hex-3-en-2-one
SMILESCC/C=C/C(=O)Cc1ccccc1Br
InChIInChI=1S/C12H13BrO/c1-2-3-7-11(14)9-10-6-4-5-8-12(10)13/h3-8H,2,9H2,1H3/b7-3+
InChIKeyKRLJGRUIMMBVNY-XVNBXDOJSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2-methylphenyl)hex-3-en-2-one
CID 103454249
(E)-1-(2-bromo-4-fluorophenyl)hex-3-en-2-one
CID 103454213
(E)-1-(2-bromo-3-fluorophenyl)hex-3-en-2-one
CID 103454108
2-(2-bromophenyl)acetyl bromide
CID 87290551
1-(2-bromophenyl)pentane-2,3-dione
CID 173141263
1-[2-(2-bromophenyl)ethyl]-3-[(E)-but-1-enyl]urea
CID 108910838
[2-(2-bromophenyl)acetyl] propanoate
CID 90987383
1-(2-bromophenyl)-3,3-dimethylbutan-2-one
CID 59617524
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CID 174375700
1-(2-bromophenyl)-3-(ethylamino)propan-2-one
CID 116562504
2-(2-bromophenyl)-N-ethyl-N-prop-2-enylacetamide
CID 102276029
3-(aminomethyl)-1-(2-bromophenyl)pentan-2-one
CID 116575083

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-bromophenyl)hex-3-en-2-one?
The IUPAC name of (E)-1-(2-bromophenyl)hex-3-en-2-one (CID 103454323) is (E)-1-(2-bromophenyl)hex-3-en-2-one.
What is the SMILES notation for (E)-1-(2-bromophenyl)hex-3-en-2-one?
The canonical SMILES for (E)-1-(2-bromophenyl)hex-3-en-2-one is CC/C=C/C(=O)Cc1ccccc1Br.
What is the InChIKey of (E)-1-(2-bromophenyl)hex-3-en-2-one?
The InChIKey is KRLJGRUIMMBVNY-XVNBXDOJSA-N. The full InChI is InChI=1S/C12H13BrO/c1-2-3-7-11(14)9-10-6-4-5-8-12(10)13/h3-8H,2,9H2,1H3/b7-3+.
What are the key properties of (E)-1-(2-bromophenyl)hex-3-en-2-one?
(E)-1-(2-bromophenyl)hex-3-en-2-one has a molecular weight of 253.14 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-bromophenyl)hex-3-en-2-one is sourced from PubChem (CID 103454323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).