5-ethyl-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium

C12H13N3O — CID 11951642

IUPAC5-ethyl-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium
SMILESCCc1c2c(cc3c1ncn[n+]3[O-])CCC2
InChIInChI=1S/C12H13N3O/c1-2-9-10-5-3-4-8(10)6-11-12(9)13-7-14-15(11)16/h6-7H,2-5H2,1H3
InChIKeyDCZSEDUESKBPHM-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.31
Rot. Bonds1

About 5-ethyl-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium

5-ethyl-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium (PubChem CID 11951642) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 5-ethyl-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium.

Molecular Properties

Compound Name5-ethyl-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium
PubChem CID11951642
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name5-ethyl-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium
SMILESCCc1c2c(cc3c1ncn[n+]3[O-])CCC2
InChIInChI=1S/C12H13N3O/c1-2-9-10-5-3-4-8(10)6-11-12(9)13-7-14-15(11)16/h6-7H,2-5H2,1H3
InChIKeyDCZSEDUESKBPHM-UHFFFAOYSA-N
XLogP1.31
TPSA52.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium?
The IUPAC name of 5-ethyl-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium (CID 11951642) is 5-ethyl-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium.
What is the SMILES notation for 5-ethyl-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium?
The canonical SMILES for 5-ethyl-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium is CCc1c2c(cc3c1ncn[n+]3[O-])CCC2.
What is the InChIKey of 5-ethyl-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium?
The InChIKey is DCZSEDUESKBPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-2-9-10-5-3-4-8(10)6-11-12(9)13-7-14-15(11)16/h6-7H,2-5H2,1H3.
What are the key properties of 5-ethyl-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium?
5-ethyl-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium has a molecular weight of 215.26 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-oxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazin-1-ium is sourced from PubChem (CID 11951642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).