2-(1-morpholin-4-ylethylidene)propanedinitrile

C9H11N3O — CID 14025521

IUPAC2-(1-morpholin-4-ylethylidene)propanedinitrile
SMILESCC(=C(C#N)C#N)N1CCOCC1
InChIInChI=1S/C9H11N3O/c1-8(9(6-10)7-11)12-2-4-13-5-3-12/h2-5H2,1H3
InChIKeyCJHMTCBGKVGAQA-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.64
Rot. Bonds1

About 2-(1-morpholin-4-ylethylidene)propanedinitrile

2-(1-morpholin-4-ylethylidene)propanedinitrile (PubChem CID 14025521) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 2-(1-morpholin-4-ylethylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1-morpholin-4-ylethylidene)propanedinitrile
PubChem CID14025521
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name2-(1-morpholin-4-ylethylidene)propanedinitrile
SMILESCC(=C(C#N)C#N)N1CCOCC1
InChIInChI=1S/C9H11N3O/c1-8(9(6-10)7-11)12-2-4-13-5-3-12/h2-5H2,1H3
InChIKeyCJHMTCBGKVGAQA-UHFFFAOYSA-N
XLogP0.64
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(1-morpholin-4-ylethylidene)propanedinitrile?
The IUPAC name of 2-(1-morpholin-4-ylethylidene)propanedinitrile (CID 14025521) is 2-(1-morpholin-4-ylethylidene)propanedinitrile.
What is the SMILES notation for 2-(1-morpholin-4-ylethylidene)propanedinitrile?
The canonical SMILES for 2-(1-morpholin-4-ylethylidene)propanedinitrile is CC(=C(C#N)C#N)N1CCOCC1.
What is the InChIKey of 2-(1-morpholin-4-ylethylidene)propanedinitrile?
The InChIKey is CJHMTCBGKVGAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-8(9(6-10)7-11)12-2-4-13-5-3-12/h2-5H2,1H3.
What are the key properties of 2-(1-morpholin-4-ylethylidene)propanedinitrile?
2-(1-morpholin-4-ylethylidene)propanedinitrile has a molecular weight of 177.21 g/mol, XLogP of 0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-morpholin-4-ylethylidene)propanedinitrile is sourced from PubChem (CID 14025521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).