3-methyl-1-phenylbenzo[f]benzotriazol-3-ium-4,9-dione chloride

C17H12ClN3O2 — CID 90671073

IUPAC3-methyl-1-phenylbenzo[f]benzotriazol-3-ium-4,9-dione chloride
SMILESC[n+]1nn(-c2ccccc2)c2c1C(=O)c1ccccc1C2=O.[Cl-]
InChIInChI=1S/C17H12N3O2.ClH/c1-19-14-15(20(18-19)11-7-3-2-4-8-11)17(22)13-10-6-5-9-12(13)16(14)21;/h2-10H,1H3;1H/q+1;/p-1
InChIKeyOUNMOCVCGMLEIC-UHFFFAOYSA-M
MW325.76 g/mol
LogP-1.52
Rot. Bonds1

About 3-methyl-1-phenylbenzo[f]benzotriazol-3-ium-4,9-dione chloride

3-methyl-1-phenylbenzo[f]benzotriazol-3-ium-4,9-dione chloride (PubChem CID 90671073) has the molecular formula C17H12ClN3O2 and a molecular weight of 325.76 g/mol. Its IUPAC name is 3-methyl-1-phenylbenzo[f]benzotriazol-3-ium-4,9-dione chloride.

Molecular Properties

Compound Name3-methyl-1-phenylbenzo[f]benzotriazol-3-ium-4,9-dione chloride
PubChem CID90671073
Molecular FormulaC17H12ClN3O2
Molecular Weight325.76 g/mol
Exact Mass325.06
IUPAC Name3-methyl-1-phenylbenzo[f]benzotriazol-3-ium-4,9-dione chloride
SMILESC[n+]1nn(-c2ccccc2)c2c1C(=O)c1ccccc1C2=O.[Cl-]
InChIInChI=1S/C17H12N3O2.ClH/c1-19-14-15(20(18-19)11-7-3-2-4-8-11)17(22)13-10-6-5-9-12(13)16(14)21;/h2-10H,1H3;1H/q+1;/p-1
InChIKeyOUNMOCVCGMLEIC-UHFFFAOYSA-M
XLogP-1.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 5-1.52
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 3-methyl-1-phenylbenzo[f]benzotriazol-3-ium-4,9-dione chloride?
The IUPAC name of 3-methyl-1-phenylbenzo[f]benzotriazol-3-ium-4,9-dione chloride (CID 90671073) is 3-methyl-1-phenylbenzo[f]benzotriazol-3-ium-4,9-dione chloride.
What is the SMILES notation for 3-methyl-1-phenylbenzo[f]benzotriazol-3-ium-4,9-dione chloride?
The canonical SMILES for 3-methyl-1-phenylbenzo[f]benzotriazol-3-ium-4,9-dione chloride is C[n+]1nn(-c2ccccc2)c2c1C(=O)c1ccccc1C2=O.[Cl-].
What is the InChIKey of 3-methyl-1-phenylbenzo[f]benzotriazol-3-ium-4,9-dione chloride?
The InChIKey is OUNMOCVCGMLEIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H12N3O2.ClH/c1-19-14-15(20(18-19)11-7-3-2-4-8-11)17(22)13-10-6-5-9-12(13)16(14)21;/h2-10H,1H3;1H/q+1;/p-1.
What are the key properties of 3-methyl-1-phenylbenzo[f]benzotriazol-3-ium-4,9-dione chloride?
3-methyl-1-phenylbenzo[f]benzotriazol-3-ium-4,9-dione chloride has a molecular weight of 325.76 g/mol, XLogP of -1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenylbenzo[f]benzotriazol-3-ium-4,9-dione chloride is sourced from PubChem (CID 90671073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).