3-morpholin-4-ylbut-2-enenitrile

C8H12N2O — CID 4049791

IUPAC3-morpholin-4-ylbut-2-enenitrile
SMILESCC(=CC#N)N1CCOCC1
InChIInChI=1S/C8H12N2O/c1-8(2-3-9)10-4-6-11-7-5-10/h2H,4-7H2,1H3
InChIKeyGEDIMULGZONCMD-UHFFFAOYSA-N
MW152.20 g/mol
LogP0.75
Rot. Bonds1

About 3-morpholin-4-ylbut-2-enenitrile

3-morpholin-4-ylbut-2-enenitrile (PubChem CID 4049791) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 3-morpholin-4-ylbut-2-enenitrile.

Molecular Properties

Compound Name3-morpholin-4-ylbut-2-enenitrile
PubChem CID4049791
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name3-morpholin-4-ylbut-2-enenitrile
SMILESCC(=CC#N)N1CCOCC1
InChIInChI=1S/C8H12N2O/c1-8(2-3-9)10-4-6-11-7-5-10/h2H,4-7H2,1H3
InChIKeyGEDIMULGZONCMD-UHFFFAOYSA-N
XLogP0.75
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylbut-2-enenitrile?
The IUPAC name of 3-morpholin-4-ylbut-2-enenitrile (CID 4049791) is 3-morpholin-4-ylbut-2-enenitrile.
What is the SMILES notation for 3-morpholin-4-ylbut-2-enenitrile?
The canonical SMILES for 3-morpholin-4-ylbut-2-enenitrile is CC(=CC#N)N1CCOCC1.
What is the InChIKey of 3-morpholin-4-ylbut-2-enenitrile?
The InChIKey is GEDIMULGZONCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-8(2-3-9)10-4-6-11-7-5-10/h2H,4-7H2,1H3.
What are the key properties of 3-morpholin-4-ylbut-2-enenitrile?
3-morpholin-4-ylbut-2-enenitrile has a molecular weight of 152.20 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylbut-2-enenitrile is sourced from PubChem (CID 4049791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).