3-[(E)-2-(4-bromo-2-chlorophenyl)ethenyl]morpholine

C12H13BrClNO — CID 104704035

IUPAC3-[(E)-2-(4-bromo-2-chlorophenyl)ethenyl]morpholine
SMILESClc1cc(Br)ccc1/C=C/C1COCCN1
InChIInChI=1S/C12H13BrClNO/c13-10-3-1-9(12(14)7-10)2-4-11-8-16-6-5-15-11/h1-4,7,11,15H,5-6,8H2/b4-2+
InChIKeyQUBFPUXBISFIAR-DUXPYHPUSA-N
MW302.60 g/mol
LogP3.10
Rot. Bonds2

About 3-[(E)-2-(4-bromo-2-chlorophenyl)ethenyl]morpholine

3-[(E)-2-(4-bromo-2-chlorophenyl)ethenyl]morpholine (PubChem CID 104704035) has the molecular formula C12H13BrClNO and a molecular weight of 302.60 g/mol. Its IUPAC name is 3-[(E)-2-(4-bromo-2-chlorophenyl)ethenyl]morpholine.

Molecular Properties

Compound Name3-[(E)-2-(4-bromo-2-chlorophenyl)ethenyl]morpholine
PubChem CID104704035
Molecular FormulaC12H13BrClNO
Molecular Weight302.60 g/mol
Exact Mass300.99
IUPAC Name3-[(E)-2-(4-bromo-2-chlorophenyl)ethenyl]morpholine
SMILESClc1cc(Br)ccc1/C=C/C1COCCN1
InChIInChI=1S/C12H13BrClNO/c13-10-3-1-9(12(14)7-10)2-4-11-8-16-6-5-15-11/h1-4,7,11,15H,5-6,8H2/b4-2+
InChIKeyQUBFPUXBISFIAR-DUXPYHPUSA-N
XLogP3.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.60
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-bromo-2-chlorophenyl)ethenyl]morpholine?
The IUPAC name of 3-[(E)-2-(4-bromo-2-chlorophenyl)ethenyl]morpholine (CID 104704035) is 3-[(E)-2-(4-bromo-2-chlorophenyl)ethenyl]morpholine.
What is the SMILES notation for 3-[(E)-2-(4-bromo-2-chlorophenyl)ethenyl]morpholine?
The canonical SMILES for 3-[(E)-2-(4-bromo-2-chlorophenyl)ethenyl]morpholine is Clc1cc(Br)ccc1/C=C/C1COCCN1.
What is the InChIKey of 3-[(E)-2-(4-bromo-2-chlorophenyl)ethenyl]morpholine?
The InChIKey is QUBFPUXBISFIAR-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H13BrClNO/c13-10-3-1-9(12(14)7-10)2-4-11-8-16-6-5-15-11/h1-4,7,11,15H,5-6,8H2/b4-2+.
What are the key properties of 3-[(E)-2-(4-bromo-2-chlorophenyl)ethenyl]morpholine?
3-[(E)-2-(4-bromo-2-chlorophenyl)ethenyl]morpholine has a molecular weight of 302.60 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-bromo-2-chlorophenyl)ethenyl]morpholine is sourced from PubChem (CID 104704035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).