2-[[1-[(E)-3-bromoprop-2-enyl]imidazol-4-yl]methyl]morpholin-3-one

C11H14BrN3O2 — CID 21303376

IUPAC2-[[1-[(E)-3-bromoprop-2-enyl]imidazol-4-yl]methyl]morpholin-3-one
SMILESO=C1NCCOC1Cc1cn(C/C=C/Br)cn1
InChIInChI=1S/C11H14BrN3O2/c12-2-1-4-15-7-9(14-8-15)6-10-11(16)13-3-5-17-10/h1-2,7-8,10H,3-6H2,(H,13,16)/b2-1+
InChIKeyHWIQGVHRWMGGAF-OWOJBTEDSA-N
MW300.16 g/mol
LogP0.85
Rot. Bonds4

About 2-[[1-[(E)-3-bromoprop-2-enyl]imidazol-4-yl]methyl]morpholin-3-one

2-[[1-[(E)-3-bromoprop-2-enyl]imidazol-4-yl]methyl]morpholin-3-one (PubChem CID 21303376) has the molecular formula C11H14BrN3O2 and a molecular weight of 300.16 g/mol. Its IUPAC name is 2-[[1-[(E)-3-bromoprop-2-enyl]imidazol-4-yl]methyl]morpholin-3-one.

Molecular Properties

Compound Name2-[[1-[(E)-3-bromoprop-2-enyl]imidazol-4-yl]methyl]morpholin-3-one
PubChem CID21303376
Molecular FormulaC11H14BrN3O2
Molecular Weight300.16 g/mol
Exact Mass299.03
IUPAC Name2-[[1-[(E)-3-bromoprop-2-enyl]imidazol-4-yl]methyl]morpholin-3-one
SMILESO=C1NCCOC1Cc1cn(C/C=C/Br)cn1
InChIInChI=1S/C11H14BrN3O2/c12-2-1-4-15-7-9(14-8-15)6-10-11(16)13-3-5-17-10/h1-2,7-8,10H,3-6H2,(H,13,16)/b2-1+
InChIKeyHWIQGVHRWMGGAF-OWOJBTEDSA-N
XLogP0.85
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(E)-3-bromoprop-2-enyl]imidazol-4-yl]methyl]morpholin-3-one?
The IUPAC name of 2-[[1-[(E)-3-bromoprop-2-enyl]imidazol-4-yl]methyl]morpholin-3-one (CID 21303376) is 2-[[1-[(E)-3-bromoprop-2-enyl]imidazol-4-yl]methyl]morpholin-3-one.
What is the SMILES notation for 2-[[1-[(E)-3-bromoprop-2-enyl]imidazol-4-yl]methyl]morpholin-3-one?
The canonical SMILES for 2-[[1-[(E)-3-bromoprop-2-enyl]imidazol-4-yl]methyl]morpholin-3-one is O=C1NCCOC1Cc1cn(C/C=C/Br)cn1.
What is the InChIKey of 2-[[1-[(E)-3-bromoprop-2-enyl]imidazol-4-yl]methyl]morpholin-3-one?
The InChIKey is HWIQGVHRWMGGAF-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H14BrN3O2/c12-2-1-4-15-7-9(14-8-15)6-10-11(16)13-3-5-17-10/h1-2,7-8,10H,3-6H2,(H,13,16)/b2-1+.
What are the key properties of 2-[[1-[(E)-3-bromoprop-2-enyl]imidazol-4-yl]methyl]morpholin-3-one?
2-[[1-[(E)-3-bromoprop-2-enyl]imidazol-4-yl]methyl]morpholin-3-one has a molecular weight of 300.16 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(E)-3-bromoprop-2-enyl]imidazol-4-yl]methyl]morpholin-3-one is sourced from PubChem (CID 21303376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).