cyclohepta-1,3,5-triene-1-carbonitrile

C8H7N — CID 14415592

IUPACcyclohepta-1,3,5-triene-1-carbonitrile
SMILESN#CC1=CC=CC=CC1
InChIInChI=1S/C8H7N/c9-7-8-5-3-1-2-4-6-8/h1-5H,6H2
InChIKeyXYQCLFLUKMPQKG-UHFFFAOYSA-N
MW117.15 g/mol
LogP1.95
Rot. Bonds

About cyclohepta-1,3,5-triene-1-carbonitrile

cyclohepta-1,3,5-triene-1-carbonitrile (PubChem CID 14415592) has the molecular formula C8H7N and a molecular weight of 117.15 g/mol. Its IUPAC name is cyclohepta-1,3,5-triene-1-carbonitrile.

Molecular Properties

Compound Namecyclohepta-1,3,5-triene-1-carbonitrile
PubChem CID14415592
Molecular FormulaC8H7N
Molecular Weight117.15 g/mol
Exact Mass117.06
IUPAC Namecyclohepta-1,3,5-triene-1-carbonitrile
SMILESN#CC1=CC=CC=CC1
InChIInChI=1S/C8H7N/c9-7-8-5-3-1-2-4-6-8/h1-5H,6H2
InChIKeyXYQCLFLUKMPQKG-UHFFFAOYSA-N
XLogP1.95
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,3,5-triene-1-carbonitrile?
The IUPAC name of cyclohepta-1,3,5-triene-1-carbonitrile (CID 14415592) is cyclohepta-1,3,5-triene-1-carbonitrile.
What is the SMILES notation for cyclohepta-1,3,5-triene-1-carbonitrile?
The canonical SMILES for cyclohepta-1,3,5-triene-1-carbonitrile is N#CC1=CC=CC=CC1.
What is the InChIKey of cyclohepta-1,3,5-triene-1-carbonitrile?
The InChIKey is XYQCLFLUKMPQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N/c9-7-8-5-3-1-2-4-6-8/h1-5H,6H2.
What are the key properties of cyclohepta-1,3,5-triene-1-carbonitrile?
cyclohepta-1,3,5-triene-1-carbonitrile has a molecular weight of 117.15 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,3,5-triene-1-carbonitrile is sourced from PubChem (CID 14415592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).