cycloocta-1,5-diene-1-carbonitrile

C9H11N — CID 130113542

IUPACcycloocta-1,5-diene-1-carbonitrile
SMILESN#CC1=CCCC=CCC1
InChIInChI=1S/C9H11N/c10-8-9-6-4-2-1-3-5-7-9/h1-2,7H,3-6H2
InChIKeyMCDIVMOKVQTARE-UHFFFAOYSA-N
MW133.19 g/mol
LogP2.57
Rot. Bonds

About cycloocta-1,5-diene-1-carbonitrile

cycloocta-1,5-diene-1-carbonitrile (PubChem CID 130113542) has the molecular formula C9H11N and a molecular weight of 133.19 g/mol. Its IUPAC name is cycloocta-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Namecycloocta-1,5-diene-1-carbonitrile
PubChem CID130113542
Molecular FormulaC9H11N
Molecular Weight133.19 g/mol
Exact Mass133.09
IUPAC Namecycloocta-1,5-diene-1-carbonitrile
SMILESN#CC1=CCCC=CCC1
InChIInChI=1S/C9H11N/c10-8-9-6-4-2-1-3-5-7-9/h1-2,7H,3-6H2
InChIKeyMCDIVMOKVQTARE-UHFFFAOYSA-N
XLogP2.57
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 52.57
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 cycloocta-1,5-diene-1-carbonitrile?
The IUPAC name of cycloocta-1,5-diene-1-carbonitrile (CID 130113542) is cycloocta-1,5-diene-1-carbonitrile.
What is the SMILES notation for cycloocta-1,5-diene-1-carbonitrile?
The canonical SMILES for cycloocta-1,5-diene-1-carbonitrile is N#CC1=CCCC=CCC1.
What is the InChIKey of cycloocta-1,5-diene-1-carbonitrile?
The InChIKey is MCDIVMOKVQTARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N/c10-8-9-6-4-2-1-3-5-7-9/h1-2,7H,3-6H2.
What are the key properties of cycloocta-1,5-diene-1-carbonitrile?
cycloocta-1,5-diene-1-carbonitrile has a molecular weight of 133.19 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cycloocta-1,5-diene-1-carbonitrile is sourced from PubChem (CID 130113542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).