2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile

C16H15N3O3 — CID 1075419

IUPAC2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(OCC(=O)N2CCOCC2)cc1
InChIInChI=1S/C16H15N3O3/c17-10-14(11-18)9-13-1-3-15(4-2-13)22-12-16(20)19-5-7-21-8-6-19/h1-4,9H,5-8,12H2
InChIKeyKQEYEMINFFGLIB-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.35
Rot. Bonds4

About 2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile

2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile (PubChem CID 1075419) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile
PubChem CID1075419
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(OCC(=O)N2CCOCC2)cc1
InChIInChI=1S/C16H15N3O3/c17-10-14(11-18)9-13-1-3-15(4-2-13)22-12-16(20)19-5-7-21-8-6-19/h1-4,9H,5-8,12H2
InChIKeyKQEYEMINFFGLIB-UHFFFAOYSA-N
XLogP1.35
TPSA86.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile (CID 1075419) is 2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(OCC(=O)N2CCOCC2)cc1.
What is the InChIKey of 2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile?
The InChIKey is KQEYEMINFFGLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c17-10-14(11-18)9-13-1-3-15(4-2-13)22-12-16(20)19-5-7-21-8-6-19/h1-4,9H,5-8,12H2.
What are the key properties of 2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile?
2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile has a molecular weight of 297.31 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 1075419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).