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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Related Compounds

tricyclo[9.2.1.14,7]pentadecane-5,6,12,13-tetrone
CID 155116648
tricyclo[8.2.1.14,7]tetradecane-5,6,11,12-tetrone
CID 139469180
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dione
CID 68535573
3-methyl-3-azabicyclo[3.3.1]nonane-2,4-dione
CID 56620070
12-oxapentacyclo[7.5.1.13,7.02,8.010,14]hexadec-2(8)-ene-11,13-dione
CID 117070396
bicyclo[7.3.1]tridecane-10,12-dione
CID 86112155
9-oxatricyclo[5.3.1.03,8]undecan-10-one
CID 85194968
7-hydroxybicyclo[3.2.1]octan-6-one
CID 15203399
bicyclo[1.1.1]pentan-2-one
CID 13356641
(1S,5R)-3-aminobicyclo[3.3.1]nonan-9-one
CID 97033379
tricyclo[6.2.1.02,7]undec-2(7)-ene-3,6-dione
CID 13070254
2-chloro-3-[3-(3-chloro-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione
CID 139785662

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).