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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Related Compounds

3-nonylbenzo[f]benzotriazole-4,9-dione
CID 102140623
1-(5-phenyl-1-prop-2-enyltriazol-4-yl)ethanone
CID 82204785
5-(2-chlorophenyl)-1-prop-2-enyltriazole-4-carbonitrile
CID 82204604
3-[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethyl]benzo[f]benzotriazole-4,9-dione
CID 130182327
(3E)-3-(2-oxo-1-prop-2-enylindol-3-ylidene)-1-prop-2-enylindol-2-one
CID 102050008
9-prop-2-enyl-9,12-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene-8,17-dione
CID 53473938
2-[N-[(1-prop-2-enyltriazol-4-yl)methyl]anilino]naphthalene-1,4-dione
CID 118713705
2-prop-2-enyl-4H-isoquinoline-1,3-dione
CID 58158111
1-(4-chlorophenyl)-4-prop-2-enyltetrazol-5-one
CID 14774802
4-methyl-1-prop-2-enylbenzotriazole
CID 134239382
2-prop-2-enylphthalazin-1-one
CID 18989461
anthracene-9,10-dione;1-prop-2-enylanthracene-9,10-dione
CID 174357555

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).