1-(4-bromophenyl)-3-morpholin-4-ylbut-2-en-1-one

C14H16BrNO2 — CID 799118

IUPAC1-(4-bromophenyl)-3-morpholin-4-ylbut-2-en-1-one
SMILESCC(=CC(=O)c1ccc(Br)cc1)N1CCOCC1
InChIInChI=1S/C14H16BrNO2/c1-11(16-6-8-18-9-7-16)10-14(17)12-2-4-13(15)5-3-12/h2-5,10H,6-9H2,1H3
InChIKeyAJTUDICOUNYLFX-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.87
Rot. Bonds3

About 1-(4-bromophenyl)-3-morpholin-4-ylbut-2-en-1-one

1-(4-bromophenyl)-3-morpholin-4-ylbut-2-en-1-one (PubChem CID 799118) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-morpholin-4-ylbut-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-morpholin-4-ylbut-2-en-1-one
PubChem CID799118
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name1-(4-bromophenyl)-3-morpholin-4-ylbut-2-en-1-one
SMILESCC(=CC(=O)c1ccc(Br)cc1)N1CCOCC1
InChIInChI=1S/C14H16BrNO2/c1-11(16-6-8-18-9-7-16)10-14(17)12-2-4-13(15)5-3-12/h2-5,10H,6-9H2,1H3
InChIKeyAJTUDICOUNYLFX-UHFFFAOYSA-N
XLogP2.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-chlorophenyl)-3-morpholin-4-ylbut-2-en-1-one
CID 2290884
(E)-1-(4-fluorophenyl)-3-morpholin-4-ylbut-2-en-1-one
CID 6510007
3-methyl-1-(4-morpholin-4-ylphenyl)but-2-en-1-one
CID 146007688
4-morpholin-4-ylpent-3-en-2-one
CID 592427
(E)-1,3-bis(4-bromophenyl)but-2-en-1-one
CID 6062603
(Z)-3-morpholin-4-ylbut-2-enamide
CID 70579814
(E)-1-(4-bromophenyl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 8685378
2-(4-bromophenyl)-2-diazo-1-morpholin-4-ylethanone
CID 140783533
(1Z)-1-[(4-bromophenyl)hydrazinylidene]-1-morpholin-4-ylpropan-2-one
CID 5456303
2-(4-bromophenyl)-3-(dimethylamino)-1-morpholin-4-ylprop-2-ene-1-thione
CID 151644036
(2R)-2-(4-bromophenyl)-2-(hydroxyamino)-1-morpholin-4-ylethanone
CID 125484130
1-(4-bromophenyl)-2-morpholin-4-ylethanone;hydrochloride
CID 24747690

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-morpholin-4-ylbut-2-en-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-morpholin-4-ylbut-2-en-1-one (CID 799118) is 1-(4-bromophenyl)-3-morpholin-4-ylbut-2-en-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-morpholin-4-ylbut-2-en-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-morpholin-4-ylbut-2-en-1-one is CC(=CC(=O)c1ccc(Br)cc1)N1CCOCC1.
What is the InChIKey of 1-(4-bromophenyl)-3-morpholin-4-ylbut-2-en-1-one?
The InChIKey is AJTUDICOUNYLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-11(16-6-8-18-9-7-16)10-14(17)12-2-4-13(15)5-3-12/h2-5,10H,6-9H2,1H3.
What are the key properties of 1-(4-bromophenyl)-3-morpholin-4-ylbut-2-en-1-one?
1-(4-bromophenyl)-3-morpholin-4-ylbut-2-en-1-one has a molecular weight of 310.19 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-morpholin-4-ylbut-2-en-1-one is sourced from PubChem (CID 799118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).