8-oxatricyclo[4.3.0.07,9]nona-1,3,5-triene

C8H6O — CID 87081194

IUPAC8-oxatricyclo[4.3.0.07,9]nona-1,3,5-triene
SMILESc1ccc2c(c1)C1OC21
InChIInChI=1S/C8H6O/c1-2-4-6-5(3-1)7-8(6)9-7/h1-4,7-8H
InChIKeyAJOVHQAIJONMJX-UHFFFAOYSA-N
MW118.13 g/mol
LogP1.81
Rot. Bonds

About 8-oxatricyclo[4.3.0.07,9]nona-1,3,5-triene

8-oxatricyclo[4.3.0.07,9]nona-1,3,5-triene (PubChem CID 87081194) has the molecular formula C8H6O and a molecular weight of 118.13 g/mol. Its IUPAC name is 8-oxatricyclo[4.3.0.07,9]nona-1,3,5-triene.

Molecular Properties

Compound Name8-oxatricyclo[4.3.0.07,9]nona-1,3,5-triene
PubChem CID87081194
Molecular FormulaC8H6O
Molecular Weight118.13 g/mol
Exact Mass118.04
IUPAC Name8-oxatricyclo[4.3.0.07,9]nona-1,3,5-triene
SMILESc1ccc2c(c1)C1OC21
InChIInChI=1S/C8H6O/c1-2-4-6-5(3-1)7-8(6)9-7/h1-4,7-8H
InChIKeyAJOVHQAIJONMJX-UHFFFAOYSA-N
XLogP1.81
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.13
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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Trans-phenylpropylene oxide
CID 123339
2-(2-Methylphenyl)oxirane
CID 151042
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CID 4065230
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CID 10953562

Frequently Asked Questions

What is the IUPAC name of 8-oxatricyclo[4.3.0.07,9]nona-1,3,5-triene?
The IUPAC name of 8-oxatricyclo[4.3.0.07,9]nona-1,3,5-triene (CID 87081194) is 8-oxatricyclo[4.3.0.07,9]nona-1,3,5-triene.
What is the SMILES notation for 8-oxatricyclo[4.3.0.07,9]nona-1,3,5-triene?
The canonical SMILES for 8-oxatricyclo[4.3.0.07,9]nona-1,3,5-triene is c1ccc2c(c1)C1OC21.
What is the InChIKey of 8-oxatricyclo[4.3.0.07,9]nona-1,3,5-triene?
The InChIKey is AJOVHQAIJONMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O/c1-2-4-6-5(3-1)7-8(6)9-7/h1-4,7-8H.
What are the key properties of 8-oxatricyclo[4.3.0.07,9]nona-1,3,5-triene?
8-oxatricyclo[4.3.0.07,9]nona-1,3,5-triene has a molecular weight of 118.13 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxatricyclo[4.3.0.07,9]nona-1,3,5-triene is sourced from PubChem (CID 87081194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).