1,3-dimethylbenzo[f]benzotriazol-3-ium-4,9-dione

C12H10N3O2+ — CID 53320860

IUPAC1,3-dimethylbenzo[f]benzotriazol-3-ium-4,9-dione
SMILESCn1n[n+](C)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C12H10N3O2/c1-14-9-10(15(2)13-14)12(17)8-6-4-3-5-7(8)11(9)16/h3-6H,1-2H3/q+1
InChIKeyHSGDGHACQACHDB-UHFFFAOYSA-N
MW228.23 g/mol
LogP0.02
Rot. Bonds

About 1,3-dimethylbenzo[f]benzotriazol-3-ium-4,9-dione

1,3-dimethylbenzo[f]benzotriazol-3-ium-4,9-dione (PubChem CID 53320860) has the molecular formula C12H10N3O2+ and a molecular weight of 228.23 g/mol. Its IUPAC name is 1,3-dimethylbenzo[f]benzotriazol-3-ium-4,9-dione.

Molecular Properties

Compound Name1,3-dimethylbenzo[f]benzotriazol-3-ium-4,9-dione
PubChem CID53320860
Molecular FormulaC12H10N3O2+
Molecular Weight228.23 g/mol
Exact Mass228.08
IUPAC Name1,3-dimethylbenzo[f]benzotriazol-3-ium-4,9-dione
SMILESCn1n[n+](C)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C12H10N3O2/c1-14-9-10(15(2)13-14)12(17)8-6-4-3-5-7(8)11(9)16/h3-6H,1-2H3/q+1
InChIKeyHSGDGHACQACHDB-UHFFFAOYSA-N
XLogP0.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylbenzo[f]benzotriazol-3-ium-4,9-dione?
The IUPAC name of 1,3-dimethylbenzo[f]benzotriazol-3-ium-4,9-dione (CID 53320860) is 1,3-dimethylbenzo[f]benzotriazol-3-ium-4,9-dione.
What is the SMILES notation for 1,3-dimethylbenzo[f]benzotriazol-3-ium-4,9-dione?
The canonical SMILES for 1,3-dimethylbenzo[f]benzotriazol-3-ium-4,9-dione is Cn1n[n+](C)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1,3-dimethylbenzo[f]benzotriazol-3-ium-4,9-dione?
The InChIKey is HSGDGHACQACHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N3O2/c1-14-9-10(15(2)13-14)12(17)8-6-4-3-5-7(8)11(9)16/h3-6H,1-2H3/q+1.
What are the key properties of 1,3-dimethylbenzo[f]benzotriazol-3-ium-4,9-dione?
1,3-dimethylbenzo[f]benzotriazol-3-ium-4,9-dione has a molecular weight of 228.23 g/mol, XLogP of 0.02, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylbenzo[f]benzotriazol-3-ium-4,9-dione is sourced from PubChem (CID 53320860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).