bicyclo[3.3.1]nonane-2,3,4-trione

C9H10O3 — CID 91546154

IUPACbicyclo[3.3.1]nonane-2,3,4-trione
SMILESO=C1C(=O)C2CCCC(C2)C1=O
InChIInChI=1S/C9H10O3/c10-7-5-2-1-3-6(4-5)8(11)9(7)12/h5-6H,1-4H2
InChIKeyWDQFUYBOCKDWNY-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.51
Rot. Bonds

About bicyclo[3.3.1]nonane-2,3,4-trione

bicyclo[3.3.1]nonane-2,3,4-trione (PubChem CID 91546154) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is bicyclo[3.3.1]nonane-2,3,4-trione.

Molecular Properties

Compound Namebicyclo[3.3.1]nonane-2,3,4-trione
PubChem CID91546154
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Namebicyclo[3.3.1]nonane-2,3,4-trione
SMILESO=C1C(=O)C2CCCC(C2)C1=O
InChIInChI=1S/C9H10O3/c10-7-5-2-1-3-6(4-5)8(11)9(7)12/h5-6H,1-4H2
InChIKeyWDQFUYBOCKDWNY-UHFFFAOYSA-N
XLogP0.51
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bicyclo[3.3.1]nonane-2,3,4-trione?
The IUPAC name of bicyclo[3.3.1]nonane-2,3,4-trione (CID 91546154) is bicyclo[3.3.1]nonane-2,3,4-trione.
What is the SMILES notation for bicyclo[3.3.1]nonane-2,3,4-trione?
The canonical SMILES for bicyclo[3.3.1]nonane-2,3,4-trione is O=C1C(=O)C2CCCC(C2)C1=O.
What is the InChIKey of bicyclo[3.3.1]nonane-2,3,4-trione?
The InChIKey is WDQFUYBOCKDWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c10-7-5-2-1-3-6(4-5)8(11)9(7)12/h5-6H,1-4H2.
What are the key properties of bicyclo[3.3.1]nonane-2,3,4-trione?
bicyclo[3.3.1]nonane-2,3,4-trione has a molecular weight of 166.18 g/mol, XLogP of 0.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.3.1]nonane-2,3,4-trione is sourced from PubChem (CID 91546154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).