2-Oxabicyclo[2.2.1]hepta-1(6),4-diene

C6H6O — CID 67217103

IUPAC2-oxabicyclo[2.2.1]hepta-1(6),4-diene
SMILESC1C2=CC=C1OC2
InChIInChI=1S/C6H6O/c1-2-6-3-5(1)4-7-6/h1-2H,3-4H2
InChIKeyBXROCGHHDZTQIX-UHFFFAOYSA-N
MW94.11 g/mol
LogP0.70
Rot. Bonds

About 2-Oxabicyclo[2.2.1]hepta-1(6),4-diene

2-Oxabicyclo[2.2.1]hepta-1(6),4-diene (PubChem CID 67217103) has the molecular formula C6H6O and a molecular weight of 94.11 g/mol. Its IUPAC name is 2-oxabicyclo[2.2.1]hepta-1(6),4-diene.

Molecular Properties

Compound Name2-Oxabicyclo[2.2.1]hepta-1(6),4-diene
PubChem CID67217103
Molecular FormulaC6H6O
Molecular Weight94.11 g/mol
Exact Mass94.04
IUPAC Name2-oxabicyclo[2.2.1]hepta-1(6),4-diene
SMILESC1C2=CC=C1OC2
InChIInChI=1S/C6H6O/c1-2-6-3-5(1)4-7-6/h1-2H,3-4H2
InChIKeyBXROCGHHDZTQIX-UHFFFAOYSA-N
XLogP0.70
TPSA9.20 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity154

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.11
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-Oxabicyclo[2.2.1]hepta-1(6),4-diene?
The IUPAC name of 2-Oxabicyclo[2.2.1]hepta-1(6),4-diene (CID 67217103) is 2-oxabicyclo[2.2.1]hepta-1(6),4-diene.
What is the SMILES notation for 2-Oxabicyclo[2.2.1]hepta-1(6),4-diene?
The canonical SMILES for 2-Oxabicyclo[2.2.1]hepta-1(6),4-diene is C1C2=CC=C1OC2.
What is the InChIKey of 2-Oxabicyclo[2.2.1]hepta-1(6),4-diene?
The InChIKey is BXROCGHHDZTQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O/c1-2-6-3-5(1)4-7-6/h1-2H,3-4H2.
What are the key properties of 2-Oxabicyclo[2.2.1]hepta-1(6),4-diene?
2-Oxabicyclo[2.2.1]hepta-1(6),4-diene has a molecular weight of 94.11 g/mol, XLogP of 0.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Oxabicyclo[2.2.1]hepta-1(6),4-diene is sourced from PubChem (CID 67217103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).