(5E)-5-(1-bromoethenylimino)-6-methylidenemorpholin-3-one

C7H7BrN2O2 — CID 178031786

IUPAC(5E)-5-(1-bromoethenylimino)-6-methylidenemorpholin-3-one
SMILESC=C(Br)/N=C1/NC(=O)COC1=C
InChIInChI=1S/C7H7BrN2O2/c1-4-7(9-5(2)8)10-6(11)3-12-4/h1-3H2,(H,9,10,11)
InChIKeyYBLYROKSVWLYOV-UHFFFAOYSA-N
MW231.05 g/mol
LogP0.91
Rot. Bonds1

About (5E)-5-(1-bromoethenylimino)-6-methylidenemorpholin-3-one

(5E)-5-(1-bromoethenylimino)-6-methylidenemorpholin-3-one (PubChem CID 178031786) has the molecular formula C7H7BrN2O2 and a molecular weight of 231.05 g/mol. Its IUPAC name is (5E)-5-(1-bromoethenylimino)-6-methylidenemorpholin-3-one.

Molecular Properties

Compound Name(5E)-5-(1-bromoethenylimino)-6-methylidenemorpholin-3-one
PubChem CID178031786
Molecular FormulaC7H7BrN2O2
Molecular Weight231.05 g/mol
Exact Mass229.97
IUPAC Name(5E)-5-(1-bromoethenylimino)-6-methylidenemorpholin-3-one
SMILESC=C(Br)/N=C1/NC(=O)COC1=C
InChIInChI=1S/C7H7BrN2O2/c1-4-7(9-5(2)8)10-6(11)3-12-4/h1-3H2,(H,9,10,11)
InChIKeyYBLYROKSVWLYOV-UHFFFAOYSA-N
XLogP0.91
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.05
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-(1-bromoethenylimino)-6-methylidenemorpholin-3-one?
The IUPAC name of (5E)-5-(1-bromoethenylimino)-6-methylidenemorpholin-3-one (CID 178031786) is (5E)-5-(1-bromoethenylimino)-6-methylidenemorpholin-3-one.
What is the SMILES notation for (5E)-5-(1-bromoethenylimino)-6-methylidenemorpholin-3-one?
The canonical SMILES for (5E)-5-(1-bromoethenylimino)-6-methylidenemorpholin-3-one is C=C(Br)/N=C1/NC(=O)COC1=C.
What is the InChIKey of (5E)-5-(1-bromoethenylimino)-6-methylidenemorpholin-3-one?
The InChIKey is YBLYROKSVWLYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O2/c1-4-7(9-5(2)8)10-6(11)3-12-4/h1-3H2,(H,9,10,11).
What are the key properties of (5E)-5-(1-bromoethenylimino)-6-methylidenemorpholin-3-one?
(5E)-5-(1-bromoethenylimino)-6-methylidenemorpholin-3-one has a molecular weight of 231.05 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(1-bromoethenylimino)-6-methylidenemorpholin-3-one is sourced from PubChem (CID 178031786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).