10-oxoniatricyclo[5.2.1.04,10]deca-2,5,8-triene

C9H9O+ — CID 66553020

IUPAC10-oxoniatricyclo[5.2.1.04,10]deca-2,5,8-triene
SMILESC1=CC2C=CC3C=CC1[O+]23
InChIInChI=1S/C9H9O/c1-2-8-5-6-9-4-3-7(1)10(8)9/h1-9H/q+1
InChIKeyYQBOZXASCNTXGC-UHFFFAOYSA-N
MW133.17 g/mol
LogP1.35
Rot. Bonds

About 10-oxoniatricyclo[5.2.1.04,10]deca-2,5,8-triene

10-oxoniatricyclo[5.2.1.04,10]deca-2,5,8-triene (PubChem CID 66553020) has the molecular formula C9H9O+ and a molecular weight of 133.17 g/mol. Its IUPAC name is 10-oxoniatricyclo[5.2.1.04,10]deca-2,5,8-triene.

Molecular Properties

Compound Name10-oxoniatricyclo[5.2.1.04,10]deca-2,5,8-triene
PubChem CID66553020
Molecular FormulaC9H9O+
Molecular Weight133.17 g/mol
Exact Mass133.06
IUPAC Name10-oxoniatricyclo[5.2.1.04,10]deca-2,5,8-triene
SMILESC1=CC2C=CC3C=CC1[O+]23
InChIInChI=1S/C9H9O/c1-2-8-5-6-9-4-3-7(1)10(8)9/h1-9H/q+1
InChIKeyYQBOZXASCNTXGC-UHFFFAOYSA-N
XLogP1.35
TPSA2.70 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.17
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-oxoniatricyclo[5.2.1.04,10]deca-2,5,8-triene?
The IUPAC name of 10-oxoniatricyclo[5.2.1.04,10]deca-2,5,8-triene (CID 66553020) is 10-oxoniatricyclo[5.2.1.04,10]deca-2,5,8-triene.
What is the SMILES notation for 10-oxoniatricyclo[5.2.1.04,10]deca-2,5,8-triene?
The canonical SMILES for 10-oxoniatricyclo[5.2.1.04,10]deca-2,5,8-triene is C1=CC2C=CC3C=CC1[O+]23.
What is the InChIKey of 10-oxoniatricyclo[5.2.1.04,10]deca-2,5,8-triene?
The InChIKey is YQBOZXASCNTXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9O/c1-2-8-5-6-9-4-3-7(1)10(8)9/h1-9H/q+1.
What are the key properties of 10-oxoniatricyclo[5.2.1.04,10]deca-2,5,8-triene?
10-oxoniatricyclo[5.2.1.04,10]deca-2,5,8-triene has a molecular weight of 133.17 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10-oxoniatricyclo[5.2.1.04,10]deca-2,5,8-triene is sourced from PubChem (CID 66553020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).