cyclohexa-2,5-diene-1-carbonitrile

C7H7N — CID 15829443

IUPACcyclohexa-2,5-diene-1-carbonitrile
SMILESN#CC1C=CCC=C1
InChIInChI=1S/C7H7N/c8-6-7-4-2-1-3-5-7/h2-5,7H,1H2
InChIKeyXUOBZOGNWZDEEO-UHFFFAOYSA-N
MW105.14 g/mol
LogP1.64
Rot. Bonds

About cyclohexa-2,5-diene-1-carbonitrile

cyclohexa-2,5-diene-1-carbonitrile (PubChem CID 15829443) has the molecular formula C7H7N and a molecular weight of 105.14 g/mol. Its IUPAC name is cyclohexa-2,5-diene-1-carbonitrile.

Molecular Properties

Compound Namecyclohexa-2,5-diene-1-carbonitrile
PubChem CID15829443
Molecular FormulaC7H7N
Molecular Weight105.14 g/mol
Exact Mass105.06
IUPAC Namecyclohexa-2,5-diene-1-carbonitrile
SMILESN#CC1C=CCC=C1
InChIInChI=1S/C7H7N/c8-6-7-4-2-1-3-5-7/h2-5,7H,1H2
InChIKeyXUOBZOGNWZDEEO-UHFFFAOYSA-N
XLogP1.64
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.14
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze cyclohexa-2,5-diene-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,5-diene-1-carbonitrile?
The IUPAC name of cyclohexa-2,5-diene-1-carbonitrile (CID 15829443) is cyclohexa-2,5-diene-1-carbonitrile.
What is the SMILES notation for cyclohexa-2,5-diene-1-carbonitrile?
The canonical SMILES for cyclohexa-2,5-diene-1-carbonitrile is N#CC1C=CCC=C1.
What is the InChIKey of cyclohexa-2,5-diene-1-carbonitrile?
The InChIKey is XUOBZOGNWZDEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N/c8-6-7-4-2-1-3-5-7/h2-5,7H,1H2.
What are the key properties of cyclohexa-2,5-diene-1-carbonitrile?
cyclohexa-2,5-diene-1-carbonitrile has a molecular weight of 105.14 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,5-diene-1-carbonitrile is sourced from PubChem (CID 15829443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).