3-[(3-methylphenyl)methyl]benzo[f]benzotriazole-4,9-dione

C18H13N3O2 — CID 849734

IUPAC3-[(3-methylphenyl)methyl]benzo[f]benzotriazole-4,9-dione
SMILESCc1cccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C18H13N3O2/c1-11-5-4-6-12(9-11)10-21-16-15(19-20-21)17(22)13-7-2-3-8-14(13)18(16)23/h2-9H,10H2,1H3
InChIKeyIYWAWMLPAXYKLU-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.41
Rot. Bonds2

About 3-[(3-methylphenyl)methyl]benzo[f]benzotriazole-4,9-dione

3-[(3-methylphenyl)methyl]benzo[f]benzotriazole-4,9-dione (PubChem CID 849734) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-[(3-methylphenyl)methyl]benzo[f]benzotriazole-4,9-dione.

Molecular Properties

Compound Name3-[(3-methylphenyl)methyl]benzo[f]benzotriazole-4,9-dione
PubChem CID849734
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Name3-[(3-methylphenyl)methyl]benzo[f]benzotriazole-4,9-dione
SMILESCc1cccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C18H13N3O2/c1-11-5-4-6-12(9-11)10-21-16-15(19-20-21)17(22)13-7-2-3-8-14(13)18(16)23/h2-9H,10H2,1H3
InChIKeyIYWAWMLPAXYKLU-UHFFFAOYSA-N
XLogP2.41
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)methyl]benzo[f]benzotriazole-4,9-dione?
The IUPAC name of 3-[(3-methylphenyl)methyl]benzo[f]benzotriazole-4,9-dione (CID 849734) is 3-[(3-methylphenyl)methyl]benzo[f]benzotriazole-4,9-dione.
What is the SMILES notation for 3-[(3-methylphenyl)methyl]benzo[f]benzotriazole-4,9-dione?
The canonical SMILES for 3-[(3-methylphenyl)methyl]benzo[f]benzotriazole-4,9-dione is Cc1cccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)c1.
What is the InChIKey of 3-[(3-methylphenyl)methyl]benzo[f]benzotriazole-4,9-dione?
The InChIKey is IYWAWMLPAXYKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c1-11-5-4-6-12(9-11)10-21-16-15(19-20-21)17(22)13-7-2-3-8-14(13)18(16)23/h2-9H,10H2,1H3.
What are the key properties of 3-[(3-methylphenyl)methyl]benzo[f]benzotriazole-4,9-dione?
3-[(3-methylphenyl)methyl]benzo[f]benzotriazole-4,9-dione has a molecular weight of 303.32 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)methyl]benzo[f]benzotriazole-4,9-dione is sourced from PubChem (CID 849734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).