1-buta-1,3-dienylbicyclo[2.2.1]hepta-2,5-diene

C11H12 — CID 57135195

IUPAC1-buta-1,3-dienylbicyclo[2.2.1]hepta-2,5-diene
SMILESC=CC=CC12C=CC(C=C1)C2
InChIInChI=1S/C11H12/c1-2-3-6-11-7-4-10(9-11)5-8-11/h2-8,10H,1,9H2
InChIKeyBNOIBQGFDOQVLF-UHFFFAOYSA-N
MW144.22 g/mol
LogP2.86
Rot. Bonds2

About 1-buta-1,3-dienylbicyclo[2.2.1]hepta-2,5-diene

1-buta-1,3-dienylbicyclo[2.2.1]hepta-2,5-diene (PubChem CID 57135195) has the molecular formula C11H12 and a molecular weight of 144.22 g/mol. Its IUPAC name is 1-buta-1,3-dienylbicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name1-buta-1,3-dienylbicyclo[2.2.1]hepta-2,5-diene
PubChem CID57135195
Molecular FormulaC11H12
Molecular Weight144.22 g/mol
Exact Mass144.09
IUPAC Name1-buta-1,3-dienylbicyclo[2.2.1]hepta-2,5-diene
SMILESC=CC=CC12C=CC(C=C1)C2
InChIInChI=1S/C11H12/c1-2-3-6-11-7-4-10(9-11)5-8-11/h2-8,10H,1,9H2
InChIKeyBNOIBQGFDOQVLF-UHFFFAOYSA-N
XLogP2.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.22
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-buta-1,3-dienylbicyclo[2.2.1]hepta-2,5-diene 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 1-buta-1,3-dienylbicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of 1-buta-1,3-dienylbicyclo[2.2.1]hepta-2,5-diene (CID 57135195) is 1-buta-1,3-dienylbicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for 1-buta-1,3-dienylbicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for 1-buta-1,3-dienylbicyclo[2.2.1]hepta-2,5-diene is C=CC=CC12C=CC(C=C1)C2.
What is the InChIKey of 1-buta-1,3-dienylbicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is BNOIBQGFDOQVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12/c1-2-3-6-11-7-4-10(9-11)5-8-11/h2-8,10H,1,9H2.
What are the key properties of 1-buta-1,3-dienylbicyclo[2.2.1]hepta-2,5-diene?
1-buta-1,3-dienylbicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 144.22 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-dienylbicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 57135195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).