4-deuterio-7-oxabicyclo[2.2.1]hepta-1(6),2-diene

C6H6O — CID 134820852

IUPAC4-deuterio-7-oxabicyclo[2.2.1]hepta-1(6),2-diene
SMILES[2H]C12C=CC(=CC1)O2
InChIInChI=1S/C6H6O/c1-2-6-4-3-5(1)7-6/h1-3,6H,4H2/i6D
InChIKeyUWRVGXIADRNZPX-RAMDWTOOSA-N
MW95.12 g/mol
LogP1.23
Rot. Bonds

About 4-deuterio-7-oxabicyclo[2.2.1]hepta-1(6),2-diene

4-deuterio-7-oxabicyclo[2.2.1]hepta-1(6),2-diene (PubChem CID 134820852) has the molecular formula C6H6O and a molecular weight of 95.12 g/mol. Its IUPAC name is 4-deuterio-7-oxabicyclo[2.2.1]hepta-1(6),2-diene.

Molecular Properties

Compound Name4-deuterio-7-oxabicyclo[2.2.1]hepta-1(6),2-diene
PubChem CID134820852
Molecular FormulaC6H6O
Molecular Weight95.12 g/mol
Exact Mass95.05
IUPAC Name4-deuterio-7-oxabicyclo[2.2.1]hepta-1(6),2-diene
SMILES[2H]C12C=CC(=CC1)O2
InChIInChI=1S/C6H6O/c1-2-6-4-3-5(1)7-6/h1-3,6H,4H2/i6D
InChIKeyUWRVGXIADRNZPX-RAMDWTOOSA-N
XLogP1.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.12
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-deuterio-7-oxabicyclo[2.2.1]hepta-1(6),2-diene?
The IUPAC name of 4-deuterio-7-oxabicyclo[2.2.1]hepta-1(6),2-diene (CID 134820852) is 4-deuterio-7-oxabicyclo[2.2.1]hepta-1(6),2-diene.
What is the SMILES notation for 4-deuterio-7-oxabicyclo[2.2.1]hepta-1(6),2-diene?
The canonical SMILES for 4-deuterio-7-oxabicyclo[2.2.1]hepta-1(6),2-diene is [2H]C12C=CC(=CC1)O2.
What is the InChIKey of 4-deuterio-7-oxabicyclo[2.2.1]hepta-1(6),2-diene?
The InChIKey is UWRVGXIADRNZPX-RAMDWTOOSA-N. The full InChI is InChI=1S/C6H6O/c1-2-6-4-3-5(1)7-6/h1-3,6H,4H2/i6D.
What are the key properties of 4-deuterio-7-oxabicyclo[2.2.1]hepta-1(6),2-diene?
4-deuterio-7-oxabicyclo[2.2.1]hepta-1(6),2-diene has a molecular weight of 95.12 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuterio-7-oxabicyclo[2.2.1]hepta-1(6),2-diene is sourced from PubChem (CID 134820852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).