bicyclo[3.3.1]nonane-2,9-dione

C9H12O2 — CID 14914422

IUPACbicyclo[3.3.1]nonane-2,9-dione
SMILESO=C1CCC2CCCC1C2=O
InChIInChI=1S/C9H12O2/c10-8-5-4-6-2-1-3-7(8)9(6)11/h6-7H,1-5H2
InChIKeyHHJBRQQDFSXZIX-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.33
Rot. Bonds

About bicyclo[3.3.1]nonane-2,9-dione

bicyclo[3.3.1]nonane-2,9-dione (PubChem CID 14914422) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is bicyclo[3.3.1]nonane-2,9-dione.

Molecular Properties

Compound Namebicyclo[3.3.1]nonane-2,9-dione
PubChem CID14914422
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Namebicyclo[3.3.1]nonane-2,9-dione
SMILESO=C1CCC2CCCC1C2=O
InChIInChI=1S/C9H12O2/c10-8-5-4-6-2-1-3-7(8)9(6)11/h6-7H,1-5H2
InChIKeyHHJBRQQDFSXZIX-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bicyclo[3.3.1]nonane-2,9-dione?
The IUPAC name of bicyclo[3.3.1]nonane-2,9-dione (CID 14914422) is bicyclo[3.3.1]nonane-2,9-dione.
What is the SMILES notation for bicyclo[3.3.1]nonane-2,9-dione?
The canonical SMILES for bicyclo[3.3.1]nonane-2,9-dione is O=C1CCC2CCCC1C2=O.
What is the InChIKey of bicyclo[3.3.1]nonane-2,9-dione?
The InChIKey is HHJBRQQDFSXZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c10-8-5-4-6-2-1-3-7(8)9(6)11/h6-7H,1-5H2.
What are the key properties of bicyclo[3.3.1]nonane-2,9-dione?
bicyclo[3.3.1]nonane-2,9-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-2,9-dione is sourced from PubChem (CID 14914422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).