[4-(dicyanomethylidene)cyclohexyl] benzoate

C16H14N2O2 — CID 822386

IUPAC[4-(dicyanomethylidene)cyclohexyl] benzoate
SMILESN#CC(C#N)=C1CCC(OC(=O)c2ccccc2)CC1
InChIInChI=1S/C16H14N2O2/c17-10-14(11-18)12-6-8-15(9-7-12)20-16(19)13-4-2-1-3-5-13/h1-5,15H,6-9H2
InChIKeyLAPOGBNQTXCWQD-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.13
Rot. Bonds2

About [4-(dicyanomethylidene)cyclohexyl] benzoate

[4-(dicyanomethylidene)cyclohexyl] benzoate (PubChem CID 822386) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is [4-(dicyanomethylidene)cyclohexyl] benzoate.

Molecular Properties

Compound Name[4-(dicyanomethylidene)cyclohexyl] benzoate
PubChem CID822386
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name[4-(dicyanomethylidene)cyclohexyl] benzoate
SMILESN#CC(C#N)=C1CCC(OC(=O)c2ccccc2)CC1
InChIInChI=1S/C16H14N2O2/c17-10-14(11-18)12-6-8-15(9-7-12)20-16(19)13-4-2-1-3-5-13/h1-5,15H,6-9H2
InChIKeyLAPOGBNQTXCWQD-UHFFFAOYSA-N
XLogP3.13
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [4-(dicyanomethylidene)cyclohexyl] benzoate?
The IUPAC name of [4-(dicyanomethylidene)cyclohexyl] benzoate (CID 822386) is [4-(dicyanomethylidene)cyclohexyl] benzoate.
What is the SMILES notation for [4-(dicyanomethylidene)cyclohexyl] benzoate?
The canonical SMILES for [4-(dicyanomethylidene)cyclohexyl] benzoate is N#CC(C#N)=C1CCC(OC(=O)c2ccccc2)CC1.
What is the InChIKey of [4-(dicyanomethylidene)cyclohexyl] benzoate?
The InChIKey is LAPOGBNQTXCWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c17-10-14(11-18)12-6-8-15(9-7-12)20-16(19)13-4-2-1-3-5-13/h1-5,15H,6-9H2.
What are the key properties of [4-(dicyanomethylidene)cyclohexyl] benzoate?
[4-(dicyanomethylidene)cyclohexyl] benzoate has a molecular weight of 266.30 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dicyanomethylidene)cyclohexyl] benzoate is sourced from PubChem (CID 822386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).