4-(3-morpholin-4-ylphenyl)but-3-enenitrile

C14H16N2O — CID 170800492

IUPAC4-(3-morpholin-4-ylphenyl)but-3-enenitrile
SMILESN#CCC=Cc1cccc(N2CCOCC2)c1
InChIInChI=1S/C14H16N2O/c15-7-2-1-4-13-5-3-6-14(12-13)16-8-10-17-11-9-16/h1,3-6,12H,2,8-11H2
InChIKeyYKZTUCNWPIQXKX-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.45
Rot. Bonds3

About 4-(3-morpholin-4-ylphenyl)but-3-enenitrile

4-(3-morpholin-4-ylphenyl)but-3-enenitrile (PubChem CID 170800492) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 4-(3-morpholin-4-ylphenyl)but-3-enenitrile.

Molecular Properties

Compound Name4-(3-morpholin-4-ylphenyl)but-3-enenitrile
PubChem CID170800492
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name4-(3-morpholin-4-ylphenyl)but-3-enenitrile
SMILESN#CCC=Cc1cccc(N2CCOCC2)c1
InChIInChI=1S/C14H16N2O/c15-7-2-1-4-13-5-3-6-14(12-13)16-8-10-17-11-9-16/h1,3-6,12H,2,8-11H2
InChIKeyYKZTUCNWPIQXKX-UHFFFAOYSA-N
XLogP2.45
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-morpholin-4-ylphenyl)but-3-enenitrile?
The IUPAC name of 4-(3-morpholin-4-ylphenyl)but-3-enenitrile (CID 170800492) is 4-(3-morpholin-4-ylphenyl)but-3-enenitrile.
What is the SMILES notation for 4-(3-morpholin-4-ylphenyl)but-3-enenitrile?
The canonical SMILES for 4-(3-morpholin-4-ylphenyl)but-3-enenitrile is N#CCC=Cc1cccc(N2CCOCC2)c1.
What is the InChIKey of 4-(3-morpholin-4-ylphenyl)but-3-enenitrile?
The InChIKey is YKZTUCNWPIQXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c15-7-2-1-4-13-5-3-6-14(12-13)16-8-10-17-11-9-16/h1,3-6,12H,2,8-11H2.
What are the key properties of 4-(3-morpholin-4-ylphenyl)but-3-enenitrile?
4-(3-morpholin-4-ylphenyl)but-3-enenitrile has a molecular weight of 228.30 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-morpholin-4-ylphenyl)but-3-enenitrile is sourced from PubChem (CID 170800492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).