2-[2-(1-hydroxycyclohexyl)ethylidene]propanedinitrile

C11H14N2O — CID 54445040

IUPAC2-[2-(1-hydroxycyclohexyl)ethylidene]propanedinitrile
SMILESN#CC(C#N)=CCC1(O)CCCCC1
InChIInChI=1S/C11H14N2O/c12-8-10(9-13)4-7-11(14)5-2-1-3-6-11/h4,14H,1-3,5-7H2
InChIKeyWQWVJXDMVYUPKG-UHFFFAOYSA-N
MW190.25 g/mol
LogP2.05
Rot. Bonds2

About 2-[2-(1-hydroxycyclohexyl)ethylidene]propanedinitrile

2-[2-(1-hydroxycyclohexyl)ethylidene]propanedinitrile (PubChem CID 54445040) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 2-[2-(1-hydroxycyclohexyl)ethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-(1-hydroxycyclohexyl)ethylidene]propanedinitrile
PubChem CID54445040
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name2-[2-(1-hydroxycyclohexyl)ethylidene]propanedinitrile
SMILESN#CC(C#N)=CCC1(O)CCCCC1
InChIInChI=1S/C11H14N2O/c12-8-10(9-13)4-7-11(14)5-2-1-3-6-11/h4,14H,1-3,5-7H2
InChIKeyWQWVJXDMVYUPKG-UHFFFAOYSA-N
XLogP2.05
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(1-hydroxycyclohexyl)ethylidene]propanedinitrile?
The IUPAC name of 2-[2-(1-hydroxycyclohexyl)ethylidene]propanedinitrile (CID 54445040) is 2-[2-(1-hydroxycyclohexyl)ethylidene]propanedinitrile.
What is the SMILES notation for 2-[2-(1-hydroxycyclohexyl)ethylidene]propanedinitrile?
The canonical SMILES for 2-[2-(1-hydroxycyclohexyl)ethylidene]propanedinitrile is N#CC(C#N)=CCC1(O)CCCCC1.
What is the InChIKey of 2-[2-(1-hydroxycyclohexyl)ethylidene]propanedinitrile?
The InChIKey is WQWVJXDMVYUPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c12-8-10(9-13)4-7-11(14)5-2-1-3-6-11/h4,14H,1-3,5-7H2.
What are the key properties of 2-[2-(1-hydroxycyclohexyl)ethylidene]propanedinitrile?
2-[2-(1-hydroxycyclohexyl)ethylidene]propanedinitrile has a molecular weight of 190.25 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-hydroxycyclohexyl)ethylidene]propanedinitrile is sourced from PubChem (CID 54445040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).