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

C17H10BrN3O2 — CID 122193552

IUPAC3-[(3-bromophenyl)methyl]benzo[f]benzotriazole-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1nnn2Cc1cccc(Br)c1
InChIInChI=1S/C17H10BrN3O2/c18-11-5-3-4-10(8-11)9-21-15-14(19-20-21)16(22)12-6-1-2-7-13(12)17(15)23/h1-8H,9H2
InChIKeyIXGJLOJCTVKYKS-UHFFFAOYSA-N
MW368.19 g/mol
LogP2.86
Rot. Bonds2

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

3-[(3-bromophenyl)methyl]benzo[f]benzotriazole-4,9-dione (PubChem CID 122193552) has the molecular formula C17H10BrN3O2 and a molecular weight of 368.19 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl]benzo[f]benzotriazole-4,9-dione.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl]benzo[f]benzotriazole-4,9-dione
PubChem CID122193552
Molecular FormulaC17H10BrN3O2
Molecular Weight368.19 g/mol
Exact Mass367.00
IUPAC Name3-[(3-bromophenyl)methyl]benzo[f]benzotriazole-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1nnn2Cc1cccc(Br)c1
InChIInChI=1S/C17H10BrN3O2/c18-11-5-3-4-10(8-11)9-21-15-14(19-20-21)16(22)12-6-1-2-7-13(12)17(15)23/h1-8H,9H2
InChIKeyIXGJLOJCTVKYKS-UHFFFAOYSA-N
XLogP2.86
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 52.86
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-bromophenyl)methyl]benzo[f]benzotriazole-4,9-dione?
The IUPAC name of 3-[(3-bromophenyl)methyl]benzo[f]benzotriazole-4,9-dione (CID 122193552) is 3-[(3-bromophenyl)methyl]benzo[f]benzotriazole-4,9-dione.
What is the SMILES notation for 3-[(3-bromophenyl)methyl]benzo[f]benzotriazole-4,9-dione?
The canonical SMILES for 3-[(3-bromophenyl)methyl]benzo[f]benzotriazole-4,9-dione is O=C1c2ccccc2C(=O)c2c1nnn2Cc1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)methyl]benzo[f]benzotriazole-4,9-dione?
The InChIKey is IXGJLOJCTVKYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrN3O2/c18-11-5-3-4-10(8-11)9-21-15-14(19-20-21)16(22)12-6-1-2-7-13(12)17(15)23/h1-8H,9H2.
What are the key properties of 3-[(3-bromophenyl)methyl]benzo[f]benzotriazole-4,9-dione?
3-[(3-bromophenyl)methyl]benzo[f]benzotriazole-4,9-dione has a molecular weight of 368.19 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl]benzo[f]benzotriazole-4,9-dione is sourced from PubChem (CID 122193552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).