(E)-1-(5-bromo-2-hydroxyphenyl)-3-(diethylamino)prop-2-en-1-one

C13H16BrNO2 — CID 6263092

IUPAC(E)-1-(5-bromo-2-hydroxyphenyl)-3-(diethylamino)prop-2-en-1-one
SMILESCCN(/C=C/C(=O)c1cc(Br)ccc1O)CC
InChIInChI=1S/C13H16BrNO2/c1-3-15(4-2)8-7-13(17)11-9-10(14)5-6-12(11)16/h5-9,16H,3-4H2,1-2H3/b8-7+
InChIKeyWGCAWTUPPWTJJF-BQYQJAHWSA-N
MW298.18 g/mol
LogP3.19
Rot. Bonds5

About (E)-1-(5-bromo-2-hydroxyphenyl)-3-(diethylamino)prop-2-en-1-one

(E)-1-(5-bromo-2-hydroxyphenyl)-3-(diethylamino)prop-2-en-1-one (PubChem CID 6263092) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is (E)-1-(5-bromo-2-hydroxyphenyl)-3-(diethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-bromo-2-hydroxyphenyl)-3-(diethylamino)prop-2-en-1-one
PubChem CID6263092
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name(E)-1-(5-bromo-2-hydroxyphenyl)-3-(diethylamino)prop-2-en-1-one
SMILESCCN(/C=C/C(=O)c1cc(Br)ccc1O)CC
InChIInChI=1S/C13H16BrNO2/c1-3-15(4-2)8-7-13(17)11-9-10(14)5-6-12(11)16/h5-9,16H,3-4H2,1-2H3/b8-7+
InChIKeyWGCAWTUPPWTJJF-BQYQJAHWSA-N
XLogP3.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-bromo-2-hydroxyphenyl)-3-(diethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-bromo-2-hydroxyphenyl)-3-(diethylamino)prop-2-en-1-one (CID 6263092) is (E)-1-(5-bromo-2-hydroxyphenyl)-3-(diethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-bromo-2-hydroxyphenyl)-3-(diethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-bromo-2-hydroxyphenyl)-3-(diethylamino)prop-2-en-1-one is CCN(/C=C/C(=O)c1cc(Br)ccc1O)CC.
What is the InChIKey of (E)-1-(5-bromo-2-hydroxyphenyl)-3-(diethylamino)prop-2-en-1-one?
The InChIKey is WGCAWTUPPWTJJF-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-3-15(4-2)8-7-13(17)11-9-10(14)5-6-12(11)16/h5-9,16H,3-4H2,1-2H3/b8-7+.
What are the key properties of (E)-1-(5-bromo-2-hydroxyphenyl)-3-(diethylamino)prop-2-en-1-one?
(E)-1-(5-bromo-2-hydroxyphenyl)-3-(diethylamino)prop-2-en-1-one has a molecular weight of 298.18 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-bromo-2-hydroxyphenyl)-3-(diethylamino)prop-2-en-1-one is sourced from PubChem (CID 6263092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).