3-oxatricyclo[4.3.0.02,4]nona-1(9),5,7-triene

C8H6O — CID 87150942

IUPAC3-oxatricyclo[4.3.0.02,4]nona-1(9),5,7-triene
SMILESC1=CC2=CC3OC3C2=C1
InChIInChI=1S/C8H6O/c1-2-5-4-7-8(9-7)6(5)3-1/h1-4,7-8H
InChIKeyRZXDAYIHDMMFJL-UHFFFAOYSA-N
MW118.13 g/mol
LogP1.19
Rot. Bonds

About 3-oxatricyclo[4.3.0.02,4]nona-1(9),5,7-triene

3-oxatricyclo[4.3.0.02,4]nona-1(9),5,7-triene (PubChem CID 87150942) has the molecular formula C8H6O and a molecular weight of 118.13 g/mol. Its IUPAC name is 3-oxatricyclo[4.3.0.02,4]nona-1(9),5,7-triene.

Molecular Properties

Compound Name3-oxatricyclo[4.3.0.02,4]nona-1(9),5,7-triene
PubChem CID87150942
Molecular FormulaC8H6O
Molecular Weight118.13 g/mol
Exact Mass118.04
IUPAC Name3-oxatricyclo[4.3.0.02,4]nona-1(9),5,7-triene
SMILESC1=CC2=CC3OC3C2=C1
InChIInChI=1S/C8H6O/c1-2-5-4-7-8(9-7)6(5)3-1/h1-4,7-8H
InChIKeyRZXDAYIHDMMFJL-UHFFFAOYSA-N
XLogP1.19
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 ≤ 51.19
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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Frequently Asked Questions

What is the IUPAC name of 3-oxatricyclo[4.3.0.02,4]nona-1(9),5,7-triene?
The IUPAC name of 3-oxatricyclo[4.3.0.02,4]nona-1(9),5,7-triene (CID 87150942) is 3-oxatricyclo[4.3.0.02,4]nona-1(9),5,7-triene.
What is the SMILES notation for 3-oxatricyclo[4.3.0.02,4]nona-1(9),5,7-triene?
The canonical SMILES for 3-oxatricyclo[4.3.0.02,4]nona-1(9),5,7-triene is C1=CC2=CC3OC3C2=C1.
What is the InChIKey of 3-oxatricyclo[4.3.0.02,4]nona-1(9),5,7-triene?
The InChIKey is RZXDAYIHDMMFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O/c1-2-5-4-7-8(9-7)6(5)3-1/h1-4,7-8H.
What are the key properties of 3-oxatricyclo[4.3.0.02,4]nona-1(9),5,7-triene?
3-oxatricyclo[4.3.0.02,4]nona-1(9),5,7-triene has a molecular weight of 118.13 g/mol, XLogP of 1.19, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxatricyclo[4.3.0.02,4]nona-1(9),5,7-triene is sourced from PubChem (CID 87150942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).