2-(2-phenacylcyclohexylidene)propanedinitrile

C17H16N2O — CID 10825517

IUPAC2-(2-phenacylcyclohexylidene)propanedinitrile
SMILESN#CC(C#N)=C1CCCCC1CC(=O)c1ccccc1
InChIInChI=1S/C17H16N2O/c18-11-15(12-19)16-9-5-4-8-14(16)10-17(20)13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-10H2
InChIKeyUUJOJRKGVYKBMH-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.79
Rot. Bonds3

About 2-(2-phenacylcyclohexylidene)propanedinitrile

2-(2-phenacylcyclohexylidene)propanedinitrile (PubChem CID 10825517) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 2-(2-phenacylcyclohexylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2-phenacylcyclohexylidene)propanedinitrile
PubChem CID10825517
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name2-(2-phenacylcyclohexylidene)propanedinitrile
SMILESN#CC(C#N)=C1CCCCC1CC(=O)c1ccccc1
InChIInChI=1S/C17H16N2O/c18-11-15(12-19)16-9-5-4-8-14(16)10-17(20)13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-10H2
InChIKeyUUJOJRKGVYKBMH-UHFFFAOYSA-N
XLogP3.79
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.79
H-Bond Donors ≤ 50
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-phenacylcyclohexylidene)propanedinitrile?
The IUPAC name of 2-(2-phenacylcyclohexylidene)propanedinitrile (CID 10825517) is 2-(2-phenacylcyclohexylidene)propanedinitrile.
What is the SMILES notation for 2-(2-phenacylcyclohexylidene)propanedinitrile?
The canonical SMILES for 2-(2-phenacylcyclohexylidene)propanedinitrile is N#CC(C#N)=C1CCCCC1CC(=O)c1ccccc1.
What is the InChIKey of 2-(2-phenacylcyclohexylidene)propanedinitrile?
The InChIKey is UUJOJRKGVYKBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c18-11-15(12-19)16-9-5-4-8-14(16)10-17(20)13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-10H2.
What are the key properties of 2-(2-phenacylcyclohexylidene)propanedinitrile?
2-(2-phenacylcyclohexylidene)propanedinitrile has a molecular weight of 264.33 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenacylcyclohexylidene)propanedinitrile is sourced from PubChem (CID 10825517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).