(E)-3-bromo-1-phenylbut-2-en-1-one

C10H9BrO — CID 13299915

IUPAC(E)-3-bromo-1-phenylbut-2-en-1-one
SMILESC/C(Br)=C\C(=O)c1ccccc1
InChIInChI=1S/C10H9BrO/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-7H,1H3/b8-7+
InChIKeyZIRYMMPIJUDCBD-BQYQJAHWSA-N
MW225.09 g/mol
LogP3.17
Rot. Bonds2

About (E)-3-bromo-1-phenylbut-2-en-1-one

(E)-3-bromo-1-phenylbut-2-en-1-one (PubChem CID 13299915) has the molecular formula C10H9BrO and a molecular weight of 225.09 g/mol. Its IUPAC name is (E)-3-bromo-1-phenylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-3-bromo-1-phenylbut-2-en-1-one
PubChem CID13299915
Molecular FormulaC10H9BrO
Molecular Weight225.09 g/mol
Exact Mass223.98
IUPAC Name(E)-3-bromo-1-phenylbut-2-en-1-one
SMILESC/C(Br)=C\C(=O)c1ccccc1
InChIInChI=1S/C10H9BrO/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-7H,1H3/b8-7+
InChIKeyZIRYMMPIJUDCBD-BQYQJAHWSA-N
XLogP3.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.09
LogP ≤ 53.17
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

3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron
CID 135504737
2-methyl-4-oxo-4-phenylbut-2-enoate;rubidium(1+)
CID 173291657
methyl (E)-2-methyl-4-oxo-4-phenylbut-2-enoate
CID 641404
sodium;3-amino-1-phenylbut-2-en-1-one;hydride
CID 173426072
carbon monoxide;(Z)-3-hydroxy-1-phenylbut-2-en-1-one;rhodium
CID 135473696
(E)-3-(dimethylamino)-1-phenylbut-2-en-1-one
CID 11019632
1,3,5-triphenylhexa-2,4-dien-1-one
CID 628086
bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);zinc
CID 5369713
CID 50937319
CID 50937319
bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);titanium;dihydrate
CID 6477791
(Z)-3-chloro-1,3-diphenylprop-2-en-1-one
CID 12890118
(Z)-3-amino-1,3-diphenylprop-2-en-1-one
CID 5376383

Frequently Asked Questions

What is the IUPAC name of (E)-3-bromo-1-phenylbut-2-en-1-one?
The IUPAC name of (E)-3-bromo-1-phenylbut-2-en-1-one (CID 13299915) is (E)-3-bromo-1-phenylbut-2-en-1-one.
What is the SMILES notation for (E)-3-bromo-1-phenylbut-2-en-1-one?
The canonical SMILES for (E)-3-bromo-1-phenylbut-2-en-1-one is C/C(Br)=C\C(=O)c1ccccc1.
What is the InChIKey of (E)-3-bromo-1-phenylbut-2-en-1-one?
The InChIKey is ZIRYMMPIJUDCBD-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H9BrO/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-7H,1H3/b8-7+.
What are the key properties of (E)-3-bromo-1-phenylbut-2-en-1-one?
(E)-3-bromo-1-phenylbut-2-en-1-one has a molecular weight of 225.09 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-bromo-1-phenylbut-2-en-1-one is sourced from PubChem (CID 13299915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).