cyclohepta-1,3,5-triene

C7H8 — CID 11000

IUPACcyclohepta-1,3,5-triene
SMILESC1=CC=CCC=C1
InChIInChI=1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2
InChIKeyCHVJITGCYZJHLR-UHFFFAOYSA-N
MW92.14 g/mol
LogP2.06
Rot. Bonds

About cyclohepta-1,3,5-triene

cyclohepta-1,3,5-triene (PubChem CID 11000) has the molecular formula C7H8 and a molecular weight of 92.14 g/mol. Its IUPAC name is cyclohepta-1,3,5-triene.

Molecular Properties

Compound Namecyclohepta-1,3,5-triene
PubChem CID11000
Molecular FormulaC7H8
Molecular Weight92.14 g/mol
Exact Mass92.06
IUPAC Namecyclohepta-1,3,5-triene
SMILESC1=CC=CCC=C1
InChIInChI=1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2
InChIKeyCHVJITGCYZJHLR-UHFFFAOYSA-N
XLogP2.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.14
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze cyclohepta-1,3,5-triene 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 cyclohepta-1,3,5-triene?
The IUPAC name of cyclohepta-1,3,5-triene (CID 11000) is cyclohepta-1,3,5-triene.
What is the SMILES notation for cyclohepta-1,3,5-triene?
The canonical SMILES for cyclohepta-1,3,5-triene is C1=CC=CCC=C1.
What is the InChIKey of cyclohepta-1,3,5-triene?
The InChIKey is CHVJITGCYZJHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2.
What are the key properties of cyclohepta-1,3,5-triene?
cyclohepta-1,3,5-triene has a molecular weight of 92.14 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,3,5-triene is sourced from PubChem (CID 11000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).