4-prop-2-enylmorpholin-4-ium bromide

C7H14BrNO — CID 12977405

IUPAC4-prop-2-enylmorpholin-4-ium bromide
SMILESC=CC[NH+]1CCOCC1.[Br-]
InChIInChI=1S/C7H13NO.BrH/c1-2-3-8-4-6-9-7-5-8;/h2H,1,3-7H2;1H
InChIKeyLIASSKZXWOSLNQ-UHFFFAOYSA-N
MW208.10 g/mol
LogP-3.91
Rot. Bonds2

About 4-prop-2-enylmorpholin-4-ium bromide

4-prop-2-enylmorpholin-4-ium bromide (PubChem CID 12977405) has the molecular formula C7H14BrNO and a molecular weight of 208.10 g/mol. Its IUPAC name is 4-prop-2-enylmorpholin-4-ium bromide.

Molecular Properties

Compound Name4-prop-2-enylmorpholin-4-ium bromide
PubChem CID12977405
Molecular FormulaC7H14BrNO
Molecular Weight208.10 g/mol
Exact Mass207.03
IUPAC Name4-prop-2-enylmorpholin-4-ium bromide
SMILESC=CC[NH+]1CCOCC1.[Br-]
InChIInChI=1S/C7H13NO.BrH/c1-2-3-8-4-6-9-7-5-8;/h2H,1,3-7H2;1H
InChIKeyLIASSKZXWOSLNQ-UHFFFAOYSA-N
XLogP-3.91
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.10
LogP ≤ 5-3.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-prop-2-enylmorpholin-4-ium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enylmorpholin-4-ium bromide?
The IUPAC name of 4-prop-2-enylmorpholin-4-ium bromide (CID 12977405) is 4-prop-2-enylmorpholin-4-ium bromide.
What is the SMILES notation for 4-prop-2-enylmorpholin-4-ium bromide?
The canonical SMILES for 4-prop-2-enylmorpholin-4-ium bromide is C=CC[NH+]1CCOCC1.[Br-].
What is the InChIKey of 4-prop-2-enylmorpholin-4-ium bromide?
The InChIKey is LIASSKZXWOSLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.BrH/c1-2-3-8-4-6-9-7-5-8;/h2H,1,3-7H2;1H.
What are the key properties of 4-prop-2-enylmorpholin-4-ium bromide?
4-prop-2-enylmorpholin-4-ium bromide has a molecular weight of 208.10 g/mol, XLogP of -3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enylmorpholin-4-ium bromide is sourced from PubChem (CID 12977405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).