5-methyl-7-phenylbicyclo[2.2.2]oct-5-ene-2,3-dione

C15H14O2 — CID 135070405

IUPAC5-methyl-7-phenylbicyclo[2.2.2]oct-5-ene-2,3-dione
SMILESCC1=CC2C(=O)C(=O)C1CC2c1ccccc1
InChIInChI=1S/C15H14O2/c1-9-7-13-12(10-5-3-2-4-6-10)8-11(9)14(16)15(13)17/h2-7,11-13H,8H2,1H3
InChIKeyZWMHKSXZZAFNBH-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.50
Rot. Bonds1

About 5-methyl-7-phenylbicyclo[2.2.2]oct-5-ene-2,3-dione

5-methyl-7-phenylbicyclo[2.2.2]oct-5-ene-2,3-dione (PubChem CID 135070405) has the molecular formula C15H14O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 5-methyl-7-phenylbicyclo[2.2.2]oct-5-ene-2,3-dione.

Molecular Properties

Compound Name5-methyl-7-phenylbicyclo[2.2.2]oct-5-ene-2,3-dione
PubChem CID135070405
Molecular FormulaC15H14O2
Molecular Weight226.28 g/mol
Exact Mass226.10
IUPAC Name5-methyl-7-phenylbicyclo[2.2.2]oct-5-ene-2,3-dione
SMILESCC1=CC2C(=O)C(=O)C1CC2c1ccccc1
InChIInChI=1S/C15H14O2/c1-9-7-13-12(10-5-3-2-4-6-10)8-11(9)14(16)15(13)17/h2-7,11-13H,8H2,1H3
InChIKeyZWMHKSXZZAFNBH-UHFFFAOYSA-N
XLogP2.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-phenyloxolane-2,3-dione
CID 129383036
[(1R,3S)-2,3-dimethylcyclobutyl]benzene
CID 142373098
2-methylidene-5-phenylbicyclo[2.2.1]heptan-7-one
CID 86069598
3-methoxy-2,6-dimethyl-5-phenylcyclohex-2-en-1-one
CID 10977291
ethane;2-phenylcyclopropane-1-carboxylic acid
CID 91570346
(5S,6R)-6-methyl-5-phenylpiperidin-2-one
CID 134491126
trans-(3S,4R)-3-phenyl-4-propan-2-ylcyclopentan-1-one
CID 100973232
(1S,8S)-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dione
CID 98163918
acetic acid;trans-(1R,2S)-2-phenylcyclopropan-1-amine
CID 22216545
(2-methylsulfonylcyclopropyl)benzene
CID 89149052
methyl-[(1R,2R)-2-phenylcyclopropyl]diazene
CID 134983973
trans-(4R,5R)-4,5-diphenylcycloheptan-1-one
CID 58293688

Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-phenylbicyclo[2.2.2]oct-5-ene-2,3-dione?
The IUPAC name of 5-methyl-7-phenylbicyclo[2.2.2]oct-5-ene-2,3-dione (CID 135070405) is 5-methyl-7-phenylbicyclo[2.2.2]oct-5-ene-2,3-dione.
What is the SMILES notation for 5-methyl-7-phenylbicyclo[2.2.2]oct-5-ene-2,3-dione?
The canonical SMILES for 5-methyl-7-phenylbicyclo[2.2.2]oct-5-ene-2,3-dione is CC1=CC2C(=O)C(=O)C1CC2c1ccccc1.
What is the InChIKey of 5-methyl-7-phenylbicyclo[2.2.2]oct-5-ene-2,3-dione?
The InChIKey is ZWMHKSXZZAFNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2/c1-9-7-13-12(10-5-3-2-4-6-10)8-11(9)14(16)15(13)17/h2-7,11-13H,8H2,1H3.
What are the key properties of 5-methyl-7-phenylbicyclo[2.2.2]oct-5-ene-2,3-dione?
5-methyl-7-phenylbicyclo[2.2.2]oct-5-ene-2,3-dione has a molecular weight of 226.28 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-phenylbicyclo[2.2.2]oct-5-ene-2,3-dione is sourced from PubChem (CID 135070405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).