2-(2,6-dimethylmorpholin-4-yl)propanedinitrile

C9H13N3O — CID 131018223

IUPAC2-(2,6-dimethylmorpholin-4-yl)propanedinitrile
SMILESCC1CN(C(C#N)C#N)CC(C)O1
InChIInChI=1S/C9H13N3O/c1-7-5-12(6-8(2)13-7)9(3-10)4-11/h7-9H,5-6H2,1-2H3
InChIKeyMSPXFHWKOOUBPD-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.51
Rot. Bonds1

About 2-(2,6-dimethylmorpholin-4-yl)propanedinitrile

2-(2,6-dimethylmorpholin-4-yl)propanedinitrile (PubChem CID 131018223) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-(2,6-dimethylmorpholin-4-yl)propanedinitrile.

Molecular Properties

Compound Name2-(2,6-dimethylmorpholin-4-yl)propanedinitrile
PubChem CID131018223
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name2-(2,6-dimethylmorpholin-4-yl)propanedinitrile
SMILESCC1CN(C(C#N)C#N)CC(C)O1
InChIInChI=1S/C9H13N3O/c1-7-5-12(6-8(2)13-7)9(3-10)4-11/h7-9H,5-6H2,1-2H3
InChIKeyMSPXFHWKOOUBPD-UHFFFAOYSA-N
XLogP0.51
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylmorpholin-4-yl)propanedinitrile?
The IUPAC name of 2-(2,6-dimethylmorpholin-4-yl)propanedinitrile (CID 131018223) is 2-(2,6-dimethylmorpholin-4-yl)propanedinitrile.
What is the SMILES notation for 2-(2,6-dimethylmorpholin-4-yl)propanedinitrile?
The canonical SMILES for 2-(2,6-dimethylmorpholin-4-yl)propanedinitrile is CC1CN(C(C#N)C#N)CC(C)O1.
What is the InChIKey of 2-(2,6-dimethylmorpholin-4-yl)propanedinitrile?
The InChIKey is MSPXFHWKOOUBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-7-5-12(6-8(2)13-7)9(3-10)4-11/h7-9H,5-6H2,1-2H3.
What are the key properties of 2-(2,6-dimethylmorpholin-4-yl)propanedinitrile?
2-(2,6-dimethylmorpholin-4-yl)propanedinitrile has a molecular weight of 179.22 g/mol, XLogP of 0.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylmorpholin-4-yl)propanedinitrile is sourced from PubChem (CID 131018223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).