2-methoxybicyclo[2.2.2]octa-1,3,5,7-tetraene

C9H8O — CID 19876692

IUPAC2-methoxybicyclo[2.2.2]octa-1,3,5,7-tetraene
SMILESCOc1cc2ccc1cc2
InChIInChI=1S/C9H8O/c1-10-9-6-7-2-4-8(9)5-3-7/h2-6H,1H3
InChIKeyBMYUGELAMBUQKF-UHFFFAOYSA-N
MW132.16 g/mol
LogP2.29
Rot. Bonds1

About 2-methoxybicyclo[2.2.2]octa-1,3,5,7-tetraene

2-methoxybicyclo[2.2.2]octa-1,3,5,7-tetraene (PubChem CID 19876692) has the molecular formula C9H8O and a molecular weight of 132.16 g/mol. Its IUPAC name is 2-methoxybicyclo[2.2.2]octa-1,3,5,7-tetraene.

Molecular Properties

Compound Name2-methoxybicyclo[2.2.2]octa-1,3,5,7-tetraene
PubChem CID19876692
Molecular FormulaC9H8O
Molecular Weight132.16 g/mol
Exact Mass132.06
IUPAC Name2-methoxybicyclo[2.2.2]octa-1,3,5,7-tetraene
SMILESCOc1cc2ccc1cc2
InChIInChI=1S/C9H8O/c1-10-9-6-7-2-4-8(9)5-3-7/h2-6H,1H3
InChIKeyBMYUGELAMBUQKF-UHFFFAOYSA-N
XLogP2.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methoxybicyclo[2.2.2]octa-1,3,5,7-tetraene?
The IUPAC name of 2-methoxybicyclo[2.2.2]octa-1,3,5,7-tetraene (CID 19876692) is 2-methoxybicyclo[2.2.2]octa-1,3,5,7-tetraene.
What is the SMILES notation for 2-methoxybicyclo[2.2.2]octa-1,3,5,7-tetraene?
The canonical SMILES for 2-methoxybicyclo[2.2.2]octa-1,3,5,7-tetraene is COc1cc2ccc1cc2.
What is the InChIKey of 2-methoxybicyclo[2.2.2]octa-1,3,5,7-tetraene?
The InChIKey is BMYUGELAMBUQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O/c1-10-9-6-7-2-4-8(9)5-3-7/h2-6H,1H3.
What are the key properties of 2-methoxybicyclo[2.2.2]octa-1,3,5,7-tetraene?
2-methoxybicyclo[2.2.2]octa-1,3,5,7-tetraene has a molecular weight of 132.16 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxybicyclo[2.2.2]octa-1,3,5,7-tetraene is sourced from PubChem (CID 19876692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).