2-(2,2-diethoxyethyl)propanedinitrile

C9H14N2O2 — CID 12662860

IUPAC2-(2,2-diethoxyethyl)propanedinitrile
SMILESCCOC(CC(C#N)C#N)OCC
InChIInChI=1S/C9H14N2O2/c1-3-12-9(13-4-2)5-8(6-10)7-11/h8-9H,3-5H2,1-2H3
InChIKeyQTNCRAHMIVOYDF-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.44
Rot. Bonds6

About 2-(2,2-diethoxyethyl)propanedinitrile

2-(2,2-diethoxyethyl)propanedinitrile (PubChem CID 12662860) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-(2,2-diethoxyethyl)propanedinitrile.

Molecular Properties

Compound Name2-(2,2-diethoxyethyl)propanedinitrile
PubChem CID12662860
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name2-(2,2-diethoxyethyl)propanedinitrile
SMILESCCOC(CC(C#N)C#N)OCC
InChIInChI=1S/C9H14N2O2/c1-3-12-9(13-4-2)5-8(6-10)7-11/h8-9H,3-5H2,1-2H3
InChIKeyQTNCRAHMIVOYDF-UHFFFAOYSA-N
XLogP1.44
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethoxyethyl)propanedinitrile?
The IUPAC name of 2-(2,2-diethoxyethyl)propanedinitrile (CID 12662860) is 2-(2,2-diethoxyethyl)propanedinitrile.
What is the SMILES notation for 2-(2,2-diethoxyethyl)propanedinitrile?
The canonical SMILES for 2-(2,2-diethoxyethyl)propanedinitrile is CCOC(CC(C#N)C#N)OCC.
What is the InChIKey of 2-(2,2-diethoxyethyl)propanedinitrile?
The InChIKey is QTNCRAHMIVOYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-3-12-9(13-4-2)5-8(6-10)7-11/h8-9H,3-5H2,1-2H3.
What are the key properties of 2-(2,2-diethoxyethyl)propanedinitrile?
2-(2,2-diethoxyethyl)propanedinitrile has a molecular weight of 182.22 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethoxyethyl)propanedinitrile is sourced from PubChem (CID 12662860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).