1-oxido-2-phenyl-4,5-dihydrobenzo[e]benzotriazol-1-ium

C16H13N3O — CID 8903154

IUPAC1-oxido-2-phenyl-4,5-dihydrobenzo[e]benzotriazol-1-ium
SMILES[O-][n+]1c2c(nn1-c1ccccc1)CCc1ccccc1-2
InChIInChI=1S/C16H13N3O/c20-19-16-14-9-5-4-6-12(14)10-11-15(16)17-18(19)13-7-2-1-3-8-13/h1-9H,10-11H2
InChIKeyBMJQKVXRCOLZRG-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.27
Rot. Bonds1

About 1-oxido-2-phenyl-4,5-dihydrobenzo[e]benzotriazol-1-ium

1-oxido-2-phenyl-4,5-dihydrobenzo[e]benzotriazol-1-ium (PubChem CID 8903154) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-oxido-2-phenyl-4,5-dihydrobenzo[e]benzotriazol-1-ium.

Molecular Properties

Compound Name1-oxido-2-phenyl-4,5-dihydrobenzo[e]benzotriazol-1-ium
PubChem CID8903154
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name1-oxido-2-phenyl-4,5-dihydrobenzo[e]benzotriazol-1-ium
SMILES[O-][n+]1c2c(nn1-c1ccccc1)CCc1ccccc1-2
InChIInChI=1S/C16H13N3O/c20-19-16-14-9-5-4-6-12(14)10-11-15(16)17-18(19)13-7-2-1-3-8-13/h1-9H,10-11H2
InChIKeyBMJQKVXRCOLZRG-UHFFFAOYSA-N
XLogP2.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.27
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 1-oxido-2-phenyl-4,5-dihydrobenzo[e]benzotriazol-1-ium?
The IUPAC name of 1-oxido-2-phenyl-4,5-dihydrobenzo[e]benzotriazol-1-ium (CID 8903154) is 1-oxido-2-phenyl-4,5-dihydrobenzo[e]benzotriazol-1-ium.
What is the SMILES notation for 1-oxido-2-phenyl-4,5-dihydrobenzo[e]benzotriazol-1-ium?
The canonical SMILES for 1-oxido-2-phenyl-4,5-dihydrobenzo[e]benzotriazol-1-ium is [O-][n+]1c2c(nn1-c1ccccc1)CCc1ccccc1-2.
What is the InChIKey of 1-oxido-2-phenyl-4,5-dihydrobenzo[e]benzotriazol-1-ium?
The InChIKey is BMJQKVXRCOLZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O/c20-19-16-14-9-5-4-6-12(14)10-11-15(16)17-18(19)13-7-2-1-3-8-13/h1-9H,10-11H2.
What are the key properties of 1-oxido-2-phenyl-4,5-dihydrobenzo[e]benzotriazol-1-ium?
1-oxido-2-phenyl-4,5-dihydrobenzo[e]benzotriazol-1-ium has a molecular weight of 263.30 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-2-phenyl-4,5-dihydrobenzo[e]benzotriazol-1-ium is sourced from PubChem (CID 8903154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).