2-[5,6-bis(1-cyanoethoxy)hexoxy]propanenitrile

C15H23N3O3 — CID 166781966

IUPAC2-[5,6-bis(1-cyanoethoxy)hexoxy]propanenitrile
SMILESCC(C#N)OCCCCC(COC(C)C#N)OC(C)C#N
InChIInChI=1S/C15H23N3O3/c1-12(8-16)19-7-5-4-6-15(21-14(3)10-18)11-20-13(2)9-17/h12-15H,4-7,11H2,1-3H3
InChIKeyHBSBCZLTIPUSCX-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.31
Rot. Bonds11

About 2-[5,6-bis(1-cyanoethoxy)hexoxy]propanenitrile

2-[5,6-bis(1-cyanoethoxy)hexoxy]propanenitrile (PubChem CID 166781966) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[5,6-bis(1-cyanoethoxy)hexoxy]propanenitrile.

Molecular Properties

Compound Name2-[5,6-bis(1-cyanoethoxy)hexoxy]propanenitrile
PubChem CID166781966
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name2-[5,6-bis(1-cyanoethoxy)hexoxy]propanenitrile
SMILESCC(C#N)OCCCCC(COC(C)C#N)OC(C)C#N
InChIInChI=1S/C15H23N3O3/c1-12(8-16)19-7-5-4-6-15(21-14(3)10-18)11-20-13(2)9-17/h12-15H,4-7,11H2,1-3H3
InChIKeyHBSBCZLTIPUSCX-UHFFFAOYSA-N
XLogP2.31
TPSA99.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[5,6-bis(1-cyanoethoxy)hexoxy]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-bis(1-cyanoethoxy)hexoxy]propanenitrile?
The IUPAC name of 2-[5,6-bis(1-cyanoethoxy)hexoxy]propanenitrile (CID 166781966) is 2-[5,6-bis(1-cyanoethoxy)hexoxy]propanenitrile.
What is the SMILES notation for 2-[5,6-bis(1-cyanoethoxy)hexoxy]propanenitrile?
The canonical SMILES for 2-[5,6-bis(1-cyanoethoxy)hexoxy]propanenitrile is CC(C#N)OCCCCC(COC(C)C#N)OC(C)C#N.
What is the InChIKey of 2-[5,6-bis(1-cyanoethoxy)hexoxy]propanenitrile?
The InChIKey is HBSBCZLTIPUSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-12(8-16)19-7-5-4-6-15(21-14(3)10-18)11-20-13(2)9-17/h12-15H,4-7,11H2,1-3H3.
What are the key properties of 2-[5,6-bis(1-cyanoethoxy)hexoxy]propanenitrile?
2-[5,6-bis(1-cyanoethoxy)hexoxy]propanenitrile has a molecular weight of 293.37 g/mol, XLogP of 2.31, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-bis(1-cyanoethoxy)hexoxy]propanenitrile is sourced from PubChem (CID 166781966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).