6-methoxybicyclo[2.2.2]octa-1(6),4,7-trien-2-one

C9H8O2 — CID 20978278

IUPAC6-methoxybicyclo[2.2.2]octa-1(6),4,7-trien-2-one
SMILESCOc1cc2ccc1C(=O)C2
InChIInChI=1S/C9H8O2/c1-11-9-5-6-2-3-7(9)8(10)4-6/h2-3,5H,4H2,1H3
InChIKeyOCUPPTYWBMFNAE-UHFFFAOYSA-N
MW148.16 g/mol
LogP1.43
Rot. Bonds1

About 6-methoxybicyclo[2.2.2]octa-1(6),4,7-trien-2-one

6-methoxybicyclo[2.2.2]octa-1(6),4,7-trien-2-one (PubChem CID 20978278) has the molecular formula C9H8O2 and a molecular weight of 148.16 g/mol. Its IUPAC name is 6-methoxybicyclo[2.2.2]octa-1(6),4,7-trien-2-one.

Molecular Properties

Compound Name6-methoxybicyclo[2.2.2]octa-1(6),4,7-trien-2-one
PubChem CID20978278
Molecular FormulaC9H8O2
Molecular Weight148.16 g/mol
Exact Mass148.05
IUPAC Name6-methoxybicyclo[2.2.2]octa-1(6),4,7-trien-2-one
SMILESCOc1cc2ccc1C(=O)C2
InChIInChI=1S/C9H8O2/c1-11-9-5-6-2-3-7(9)8(10)4-6/h2-3,5H,4H2,1H3
InChIKeyOCUPPTYWBMFNAE-UHFFFAOYSA-N
XLogP1.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methoxybicyclo[2.2.2]octa-1(6),4,7-trien-2-one?
The IUPAC name of 6-methoxybicyclo[2.2.2]octa-1(6),4,7-trien-2-one (CID 20978278) is 6-methoxybicyclo[2.2.2]octa-1(6),4,7-trien-2-one.
What is the SMILES notation for 6-methoxybicyclo[2.2.2]octa-1(6),4,7-trien-2-one?
The canonical SMILES for 6-methoxybicyclo[2.2.2]octa-1(6),4,7-trien-2-one is COc1cc2ccc1C(=O)C2.
What is the InChIKey of 6-methoxybicyclo[2.2.2]octa-1(6),4,7-trien-2-one?
The InChIKey is OCUPPTYWBMFNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2/c1-11-9-5-6-2-3-7(9)8(10)4-6/h2-3,5H,4H2,1H3.
What are the key properties of 6-methoxybicyclo[2.2.2]octa-1(6),4,7-trien-2-one?
6-methoxybicyclo[2.2.2]octa-1(6),4,7-trien-2-one has a molecular weight of 148.16 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxybicyclo[2.2.2]octa-1(6),4,7-trien-2-one is sourced from PubChem (CID 20978278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).