bicyclo[3.3.1]non-6-en-3-one

C9H12O — CID 13113773

IUPACbicyclo[3.3.1]non-6-en-3-one
SMILESO=C1CC2C=CCC(C1)C2
InChIInChI=1S/C9H12O/c10-9-5-7-2-1-3-8(4-7)6-9/h1-2,7-8H,3-6H2
InChIKeyHZSXYYPFQRHEOG-UHFFFAOYSA-N
MW136.19 g/mol
LogP1.93
Rot. Bonds

About bicyclo[3.3.1]non-6-en-3-one

bicyclo[3.3.1]non-6-en-3-one (PubChem CID 13113773) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is bicyclo[3.3.1]non-6-en-3-one.

Molecular Properties

Compound Namebicyclo[3.3.1]non-6-en-3-one
PubChem CID13113773
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Namebicyclo[3.3.1]non-6-en-3-one
SMILESO=C1CC2C=CCC(C1)C2
InChIInChI=1S/C9H12O/c10-9-5-7-2-1-3-8(4-7)6-9/h1-2,7-8H,3-6H2
InChIKeyHZSXYYPFQRHEOG-UHFFFAOYSA-N
XLogP1.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze bicyclo[3.3.1]non-6-en-3-one 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 bicyclo[3.3.1]non-6-en-3-one?
The IUPAC name of bicyclo[3.3.1]non-6-en-3-one (CID 13113773) is bicyclo[3.3.1]non-6-en-3-one.
What is the SMILES notation for bicyclo[3.3.1]non-6-en-3-one?
The canonical SMILES for bicyclo[3.3.1]non-6-en-3-one is O=C1CC2C=CCC(C1)C2.
What is the InChIKey of bicyclo[3.3.1]non-6-en-3-one?
The InChIKey is HZSXYYPFQRHEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c10-9-5-7-2-1-3-8(4-7)6-9/h1-2,7-8H,3-6H2.
What are the key properties of bicyclo[3.3.1]non-6-en-3-one?
bicyclo[3.3.1]non-6-en-3-one has a molecular weight of 136.19 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.3.1]non-6-en-3-one is sourced from PubChem (CID 13113773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).