4-ethenylcyclohexa-1,5-diene-1-carbonitrile

C9H9N — CID 146550335

IUPAC4-ethenylcyclohexa-1,5-diene-1-carbonitrile
SMILESC=CC1C=CC(C#N)=CC1
InChIInChI=1S/C9H9N/c1-2-8-3-5-9(7-10)6-4-8/h2-3,5-6,8H,1,4H2
InChIKeyOIKRJLVPUBEYSB-UHFFFAOYSA-N
MW131.18 g/mol
LogP2.20
Rot. Bonds1

About 4-ethenylcyclohexa-1,5-diene-1-carbonitrile

4-ethenylcyclohexa-1,5-diene-1-carbonitrile (PubChem CID 146550335) has the molecular formula C9H9N and a molecular weight of 131.18 g/mol. Its IUPAC name is 4-ethenylcyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name4-ethenylcyclohexa-1,5-diene-1-carbonitrile
PubChem CID146550335
Molecular FormulaC9H9N
Molecular Weight131.18 g/mol
Exact Mass131.07
IUPAC Name4-ethenylcyclohexa-1,5-diene-1-carbonitrile
SMILESC=CC1C=CC(C#N)=CC1
InChIInChI=1S/C9H9N/c1-2-8-3-5-9(7-10)6-4-8/h2-3,5-6,8H,1,4H2
InChIKeyOIKRJLVPUBEYSB-UHFFFAOYSA-N
XLogP2.20
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethenylcyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 4-ethenylcyclohexa-1,5-diene-1-carbonitrile (CID 146550335) is 4-ethenylcyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 4-ethenylcyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 4-ethenylcyclohexa-1,5-diene-1-carbonitrile is C=CC1C=CC(C#N)=CC1.
What is the InChIKey of 4-ethenylcyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is OIKRJLVPUBEYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N/c1-2-8-3-5-9(7-10)6-4-8/h2-3,5-6,8H,1,4H2.
What are the key properties of 4-ethenylcyclohexa-1,5-diene-1-carbonitrile?
4-ethenylcyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 131.18 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenylcyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 146550335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).