bicyclo[3.3.1]nonane-3,7-dione

C9H12O2 — CID 643315

IUPACbicyclo[3.3.1]nonane-3,7-dione
SMILESO=C1CC2CC(=O)CC(C1)C2
InChIInChI=1S/C9H12O2/c10-8-2-6-1-7(4-8)5-9(11)3-6/h6-7H,1-5H2
InChIKeyKIKCULSOJJAIEB-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.33
Rot. Bonds

About bicyclo[3.3.1]nonane-3,7-dione

bicyclo[3.3.1]nonane-3,7-dione (PubChem CID 643315) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is bicyclo[3.3.1]nonane-3,7-dione.

Molecular Properties

Compound Namebicyclo[3.3.1]nonane-3,7-dione
PubChem CID643315
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Namebicyclo[3.3.1]nonane-3,7-dione
SMILESO=C1CC2CC(=O)CC(C1)C2
InChIInChI=1S/C9H12O2/c10-8-2-6-1-7(4-8)5-9(11)3-6/h6-7H,1-5H2
InChIKeyKIKCULSOJJAIEB-UHFFFAOYSA-N
XLogP1.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of bicyclo[3.3.1]nonane-3,7-dione?
The IUPAC name of bicyclo[3.3.1]nonane-3,7-dione (CID 643315) is bicyclo[3.3.1]nonane-3,7-dione.
What is the SMILES notation for bicyclo[3.3.1]nonane-3,7-dione?
The canonical SMILES for bicyclo[3.3.1]nonane-3,7-dione is O=C1CC2CC(=O)CC(C1)C2.
What is the InChIKey of bicyclo[3.3.1]nonane-3,7-dione?
The InChIKey is KIKCULSOJJAIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c10-8-2-6-1-7(4-8)5-9(11)3-6/h6-7H,1-5H2.
What are the key properties of bicyclo[3.3.1]nonane-3,7-dione?
bicyclo[3.3.1]nonane-3,7-dione has a molecular weight of 152.19 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.3.1]nonane-3,7-dione is sourced from PubChem (CID 643315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).