2-methyl-5-phenylbicyclo[2.2.2]octa-2,5-diene

C15H16 — CID 72500899

IUPAC2-methyl-5-phenylbicyclo[2.2.2]octa-2,5-diene
SMILESCC1=CC2CCC1C=C2c1ccccc1
InChIInChI=1S/C15H16/c1-11-9-14-8-7-13(11)10-15(14)12-5-3-2-4-6-12/h2-6,9-10,13-14H,7-8H2,1H3
InChIKeySPTVMZWQCDNQEB-UHFFFAOYSA-N
MW196.29 g/mol
LogP4.06
Rot. Bonds1

About 2-methyl-5-phenylbicyclo[2.2.2]octa-2,5-diene

2-methyl-5-phenylbicyclo[2.2.2]octa-2,5-diene (PubChem CID 72500899) has the molecular formula C15H16 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-methyl-5-phenylbicyclo[2.2.2]octa-2,5-diene.

Molecular Properties

Compound Name2-methyl-5-phenylbicyclo[2.2.2]octa-2,5-diene
PubChem CID72500899
Molecular FormulaC15H16
Molecular Weight196.29 g/mol
Exact Mass196.13
IUPAC Name2-methyl-5-phenylbicyclo[2.2.2]octa-2,5-diene
SMILESCC1=CC2CCC1C=C2c1ccccc1
InChIInChI=1S/C15H16/c1-11-9-14-8-7-13(11)10-15(14)12-5-3-2-4-6-12/h2-6,9-10,13-14H,7-8H2,1H3
InChIKeySPTVMZWQCDNQEB-UHFFFAOYSA-N
XLogP4.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,4R)-2-(4-phenoxyphenyl)-5-phenylbicyclo[2.2.2]octa-2,5-diene
CID 59051323
2-[(1R,4R)-5-phenyl-2-bicyclo[2.2.2]octa-2,5-dienyl]naphthalene
CID 59051454
(6R)-2,5-diphenylbicyclo[4.1.0]hepta-2,4-diene
CID 145063916
1,2-dimethyl-5-phenylbicyclo[2.2.1]hepta-2,5-diene
CID 91337937
(1S,5R)-5-methyl-2-phenylbicyclo[3.2.0]hept-2-ene
CID 101134154
[6-(methylsulfanylmethyl)cyclohexen-1-yl]benzene
CID 162417225
2-benzyl-6-phenyl-2-azabicyclo[2.2.2]oct-5-en-3-one
CID 163067127
ethyl 4-hydroxy-2-phenylcyclohex-2-ene-1-carboxylate
CID 18325913
(1S)-2-phenylbicyclo[2.2.1]hept-2-ene
CID 91330733
(1S,2R)-3-phenylcyclohex-3-ene-1,2-diol
CID 10535684
(4-methylcyclobuten-1-yl)benzene
CID 173414108
(1R,5R)-2,6-diphenylbicyclo[3.3.2]deca-2,6-diene
CID 102399204

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-phenylbicyclo[2.2.2]octa-2,5-diene?
The IUPAC name of 2-methyl-5-phenylbicyclo[2.2.2]octa-2,5-diene (CID 72500899) is 2-methyl-5-phenylbicyclo[2.2.2]octa-2,5-diene.
What is the SMILES notation for 2-methyl-5-phenylbicyclo[2.2.2]octa-2,5-diene?
The canonical SMILES for 2-methyl-5-phenylbicyclo[2.2.2]octa-2,5-diene is CC1=CC2CCC1C=C2c1ccccc1.
What is the InChIKey of 2-methyl-5-phenylbicyclo[2.2.2]octa-2,5-diene?
The InChIKey is SPTVMZWQCDNQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16/c1-11-9-14-8-7-13(11)10-15(14)12-5-3-2-4-6-12/h2-6,9-10,13-14H,7-8H2,1H3.
What are the key properties of 2-methyl-5-phenylbicyclo[2.2.2]octa-2,5-diene?
2-methyl-5-phenylbicyclo[2.2.2]octa-2,5-diene has a molecular weight of 196.29 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-phenylbicyclo[2.2.2]octa-2,5-diene is sourced from PubChem (CID 72500899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).