(E)-3-(3,4-dichlorophenyl)-1-morpholin-4-ylprop-2-en-1-one

C13H13Cl2NO2 — CID 898470

IUPAC(E)-3-(3,4-dichlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCOCC1
InChIInChI=1S/C13H13Cl2NO2/c14-11-3-1-10(9-12(11)15)2-4-13(17)16-5-7-18-8-6-16/h1-4,9H,5-8H2/b4-2+
InChIKeyKEBHAGCGNZKVDO-DUXPYHPUSA-N
MW286.16 g/mol
LogP2.87
Rot. Bonds2

About (E)-3-(3,4-dichlorophenyl)-1-morpholin-4-ylprop-2-en-1-one

(E)-3-(3,4-dichlorophenyl)-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 898470) has the molecular formula C13H13Cl2NO2 and a molecular weight of 286.16 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
PubChem CID898470
Molecular FormulaC13H13Cl2NO2
Molecular Weight286.16 g/mol
Exact Mass285.03
IUPAC Name(E)-3-(3,4-dichlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCOCC1
InChIInChI=1S/C13H13Cl2NO2/c14-11-3-1-10(9-12(11)15)2-4-13(17)16-5-7-18-8-6-16/h1-4,9H,5-8H2/b4-2+
InChIKeyKEBHAGCGNZKVDO-DUXPYHPUSA-N
XLogP2.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-3-(3,4-dichlorophenyl)-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-morpholin-4-ylprop-2-en-1-one (CID 898470) is (E)-3-(3,4-dichlorophenyl)-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-1-morpholin-4-ylprop-2-en-1-one is O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCOCC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is KEBHAGCGNZKVDO-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H13Cl2NO2/c14-11-3-1-10(9-12(11)15)2-4-13(17)16-5-7-18-8-6-16/h1-4,9H,5-8H2/b4-2+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-1-morpholin-4-ylprop-2-en-1-one?
(E)-3-(3,4-dichlorophenyl)-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 286.16 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 898470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).