2-[cyclohexyl(ethoxy)methylidene]propanedinitrile

C12H16N2O — CID 88722287

IUPAC2-[cyclohexyl(ethoxy)methylidene]propanedinitrile
SMILESCCOC(=C(C#N)C#N)C1CCCCC1
InChIInChI=1S/C12H16N2O/c1-2-15-12(11(8-13)9-14)10-6-4-3-5-7-10/h10H,2-7H2,1H3
InChIKeyJCJKJGXIXYUQRG-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.90
Rot. Bonds3

About 2-[cyclohexyl(ethoxy)methylidene]propanedinitrile

2-[cyclohexyl(ethoxy)methylidene]propanedinitrile (PubChem CID 88722287) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-[cyclohexyl(ethoxy)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[cyclohexyl(ethoxy)methylidene]propanedinitrile
PubChem CID88722287
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name2-[cyclohexyl(ethoxy)methylidene]propanedinitrile
SMILESCCOC(=C(C#N)C#N)C1CCCCC1
InChIInChI=1S/C12H16N2O/c1-2-15-12(11(8-13)9-14)10-6-4-3-5-7-10/h10H,2-7H2,1H3
InChIKeyJCJKJGXIXYUQRG-UHFFFAOYSA-N
XLogP2.90
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.90
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-[cyclohexyl(ethoxy)methylidene]propanedinitrile?
The IUPAC name of 2-[cyclohexyl(ethoxy)methylidene]propanedinitrile (CID 88722287) is 2-[cyclohexyl(ethoxy)methylidene]propanedinitrile.
What is the SMILES notation for 2-[cyclohexyl(ethoxy)methylidene]propanedinitrile?
The canonical SMILES for 2-[cyclohexyl(ethoxy)methylidene]propanedinitrile is CCOC(=C(C#N)C#N)C1CCCCC1.
What is the InChIKey of 2-[cyclohexyl(ethoxy)methylidene]propanedinitrile?
The InChIKey is JCJKJGXIXYUQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-2-15-12(11(8-13)9-14)10-6-4-3-5-7-10/h10H,2-7H2,1H3.
What are the key properties of 2-[cyclohexyl(ethoxy)methylidene]propanedinitrile?
2-[cyclohexyl(ethoxy)methylidene]propanedinitrile has a molecular weight of 204.27 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl(ethoxy)methylidene]propanedinitrile is sourced from PubChem (CID 88722287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).