2-(1-ethoxypentylidene)propanedinitrile

C10H14N2O — CID 11275358

IUPAC2-(1-ethoxypentylidene)propanedinitrile
SMILESCCCCC(OCC)=C(C#N)C#N
InChIInChI=1S/C10H14N2O/c1-3-5-6-10(13-4-2)9(7-11)8-12/h3-6H2,1-2H3
InChIKeyQJKMYZDBCNFXBJ-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.51
Rot. Bonds5

About 2-(1-ethoxypentylidene)propanedinitrile

2-(1-ethoxypentylidene)propanedinitrile (PubChem CID 11275358) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-(1-ethoxypentylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1-ethoxypentylidene)propanedinitrile
PubChem CID11275358
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name2-(1-ethoxypentylidene)propanedinitrile
SMILESCCCCC(OCC)=C(C#N)C#N
InChIInChI=1S/C10H14N2O/c1-3-5-6-10(13-4-2)9(7-11)8-12/h3-6H2,1-2H3
InChIKeyQJKMYZDBCNFXBJ-UHFFFAOYSA-N
XLogP2.51
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-(1-ethoxypentylidene)propanedinitrile?
The IUPAC name of 2-(1-ethoxypentylidene)propanedinitrile (CID 11275358) is 2-(1-ethoxypentylidene)propanedinitrile.
What is the SMILES notation for 2-(1-ethoxypentylidene)propanedinitrile?
The canonical SMILES for 2-(1-ethoxypentylidene)propanedinitrile is CCCCC(OCC)=C(C#N)C#N.
What is the InChIKey of 2-(1-ethoxypentylidene)propanedinitrile?
The InChIKey is QJKMYZDBCNFXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-3-5-6-10(13-4-2)9(7-11)8-12/h3-6H2,1-2H3.
What are the key properties of 2-(1-ethoxypentylidene)propanedinitrile?
2-(1-ethoxypentylidene)propanedinitrile has a molecular weight of 178.23 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxypentylidene)propanedinitrile is sourced from PubChem (CID 11275358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).