3-prop-2-enylbenzo[f]benzotriazole-4,9-dione

C13H9N3O2 — CID 66750002

IUPAC3-prop-2-enylbenzo[f]benzotriazole-4,9-dione
SMILESC=CCn1nnc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C13H9N3O2/c1-2-7-16-11-10(14-15-16)12(17)8-5-3-4-6-9(8)13(11)18/h2-6H,1,7H2
InChIKeyOFBZJSQISJCSGC-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.24
Rot. Bonds2

About 3-prop-2-enylbenzo[f]benzotriazole-4,9-dione

3-prop-2-enylbenzo[f]benzotriazole-4,9-dione (PubChem CID 66750002) has the molecular formula C13H9N3O2 and a molecular weight of 239.23 g/mol. Its IUPAC name is 3-prop-2-enylbenzo[f]benzotriazole-4,9-dione.

Molecular Properties

Compound Name3-prop-2-enylbenzo[f]benzotriazole-4,9-dione
PubChem CID66750002
Molecular FormulaC13H9N3O2
Molecular Weight239.23 g/mol
Exact Mass239.07
IUPAC Name3-prop-2-enylbenzo[f]benzotriazole-4,9-dione
SMILESC=CCn1nnc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C13H9N3O2/c1-2-7-16-11-10(14-15-16)12(17)8-5-3-4-6-9(8)13(11)18/h2-6H,1,7H2
InChIKeyOFBZJSQISJCSGC-UHFFFAOYSA-N
XLogP1.24
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enylbenzo[f]benzotriazole-4,9-dione?
The IUPAC name of 3-prop-2-enylbenzo[f]benzotriazole-4,9-dione (CID 66750002) is 3-prop-2-enylbenzo[f]benzotriazole-4,9-dione.
What is the SMILES notation for 3-prop-2-enylbenzo[f]benzotriazole-4,9-dione?
The canonical SMILES for 3-prop-2-enylbenzo[f]benzotriazole-4,9-dione is C=CCn1nnc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-prop-2-enylbenzo[f]benzotriazole-4,9-dione?
The InChIKey is OFBZJSQISJCSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2/c1-2-7-16-11-10(14-15-16)12(17)8-5-3-4-6-9(8)13(11)18/h2-6H,1,7H2.
What are the key properties of 3-prop-2-enylbenzo[f]benzotriazole-4,9-dione?
3-prop-2-enylbenzo[f]benzotriazole-4,9-dione has a molecular weight of 239.23 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylbenzo[f]benzotriazole-4,9-dione is sourced from PubChem (CID 66750002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).