8-[(4-methylphenyl)diazenyl]-3,6-dihydro-2H-pyrrolo[3,2-e]benzotriazol-7-one

C15H12N6O — CID 135508230

IUPAC8-[(4-methylphenyl)diazenyl]-3,6-dihydro-2H-pyrrolo[3,2-e]benzotriazol-7-one
SMILESCc1ccc(/N=N/c2c(=O)[nH]c3ccc4[nH][nH]nc4c23)cc1
InChIInChI=1S/C15H12N6O/c1-8-2-4-9(5-3-8)17-19-14-12-10(16-15(14)22)6-7-11-13(12)20-21-18-11/h2-7,18,21H,1H3,(H,16,22)/b19-17+
InChIKeyWXJKBFPYHJINBK-HTXNQAPBSA-N
MW292.30 g/mol
LogP3.46
Rot. Bonds2

About 8-[(4-methylphenyl)diazenyl]-3,6-dihydro-2H-pyrrolo[3,2-e]benzotriazol-7-one

8-[(4-methylphenyl)diazenyl]-3,6-dihydro-2H-pyrrolo[3,2-e]benzotriazol-7-one (PubChem CID 135508230) has the molecular formula C15H12N6O and a molecular weight of 292.30 g/mol. Its IUPAC name is 8-[(4-methylphenyl)diazenyl]-3,6-dihydro-2H-pyrrolo[3,2-e]benzotriazol-7-one.

Molecular Properties

Compound Name8-[(4-methylphenyl)diazenyl]-3,6-dihydro-2H-pyrrolo[3,2-e]benzotriazol-7-one
PubChem CID135508230
Molecular FormulaC15H12N6O
Molecular Weight292.30 g/mol
Exact Mass292.11
IUPAC Name8-[(4-methylphenyl)diazenyl]-3,6-dihydro-2H-pyrrolo[3,2-e]benzotriazol-7-one
SMILESCc1ccc(/N=N/c2c(=O)[nH]c3ccc4[nH][nH]nc4c23)cc1
InChIInChI=1S/C15H12N6O/c1-8-2-4-9(5-3-8)17-19-14-12-10(16-15(14)22)6-7-11-13(12)20-21-18-11/h2-7,18,21H,1H3,(H,16,22)/b19-17+
InChIKeyWXJKBFPYHJINBK-HTXNQAPBSA-N
XLogP3.46
TPSA102.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 8-[(4-methylphenyl)diazenyl]-3,6-dihydro-2H-pyrrolo[3,2-e]benzotriazol-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[(4-methylphenyl)diazenyl]-3,6-dihydro-2H-pyrrolo[3,2-e]benzotriazol-7-one?
The IUPAC name of 8-[(4-methylphenyl)diazenyl]-3,6-dihydro-2H-pyrrolo[3,2-e]benzotriazol-7-one (CID 135508230) is 8-[(4-methylphenyl)diazenyl]-3,6-dihydro-2H-pyrrolo[3,2-e]benzotriazol-7-one.
What is the SMILES notation for 8-[(4-methylphenyl)diazenyl]-3,6-dihydro-2H-pyrrolo[3,2-e]benzotriazol-7-one?
The canonical SMILES for 8-[(4-methylphenyl)diazenyl]-3,6-dihydro-2H-pyrrolo[3,2-e]benzotriazol-7-one is Cc1ccc(/N=N/c2c(=O)[nH]c3ccc4[nH][nH]nc4c23)cc1.
What is the InChIKey of 8-[(4-methylphenyl)diazenyl]-3,6-dihydro-2H-pyrrolo[3,2-e]benzotriazol-7-one?
The InChIKey is WXJKBFPYHJINBK-HTXNQAPBSA-N. The full InChI is InChI=1S/C15H12N6O/c1-8-2-4-9(5-3-8)17-19-14-12-10(16-15(14)22)6-7-11-13(12)20-21-18-11/h2-7,18,21H,1H3,(H,16,22)/b19-17+.
What are the key properties of 8-[(4-methylphenyl)diazenyl]-3,6-dihydro-2H-pyrrolo[3,2-e]benzotriazol-7-one?
8-[(4-methylphenyl)diazenyl]-3,6-dihydro-2H-pyrrolo[3,2-e]benzotriazol-7-one has a molecular weight of 292.30 g/mol, XLogP of 3.46, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-methylphenyl)diazenyl]-3,6-dihydro-2H-pyrrolo[3,2-e]benzotriazol-7-one is sourced from PubChem (CID 135508230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).