5,8-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,8,10,12-hexaen-15-one

C13H10N2O+2 — CID 4243078

IUPAC5,8-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,8,10,12-hexaen-15-one
SMILESO=C1c2ccc[n+]3c2-c2c1ccc[n+]2CC3
InChIInChI=1S/C13H10N2O/c16-13-9-3-1-5-14-7-8-15-6-2-4-10(13)12(15)11(9)14/h1-6H,7-8H2/q+2
InChIKeyCTGQTVWSMPEGCL-UHFFFAOYSA-N
MW210.24 g/mol
LogP0.49
Rot. Bonds

About 5,8-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,8,10,12-hexaen-15-one

5,8-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,8,10,12-hexaen-15-one (PubChem CID 4243078) has the molecular formula C13H10N2O+2 and a molecular weight of 210.24 g/mol. Its IUPAC name is 5,8-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,8,10,12-hexaen-15-one.

Molecular Properties

Compound Name5,8-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,8,10,12-hexaen-15-one
PubChem CID4243078
Molecular FormulaC13H10N2O+2
Molecular Weight210.24 g/mol
Exact Mass210.08
IUPAC Name5,8-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,8,10,12-hexaen-15-one
SMILESO=C1c2ccc[n+]3c2-c2c1ccc[n+]2CC3
InChIInChI=1S/C13H10N2O/c16-13-9-3-1-5-14-7-8-15-6-2-4-10(13)12(15)11(9)14/h1-6H,7-8H2/q+2
InChIKeyCTGQTVWSMPEGCL-UHFFFAOYSA-N
XLogP0.49
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,8-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,8,10,12-hexaen-15-one?
The IUPAC name of 5,8-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,8,10,12-hexaen-15-one (CID 4243078) is 5,8-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,8,10,12-hexaen-15-one.
What is the SMILES notation for 5,8-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,8,10,12-hexaen-15-one?
The canonical SMILES for 5,8-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,8,10,12-hexaen-15-one is O=C1c2ccc[n+]3c2-c2c1ccc[n+]2CC3.
What is the InChIKey of 5,8-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,8,10,12-hexaen-15-one?
The InChIKey is CTGQTVWSMPEGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O/c16-13-9-3-1-5-14-7-8-15-6-2-4-10(13)12(15)11(9)14/h1-6H,7-8H2/q+2.
What are the key properties of 5,8-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,8,10,12-hexaen-15-one?
5,8-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,8,10,12-hexaen-15-one has a molecular weight of 210.24 g/mol, XLogP of 0.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,8,10,12-hexaen-15-one is sourced from PubChem (CID 4243078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).