2-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]isoindole-1,3-dione

C21H13ClN4O2 — CID 168517245

IUPAC2-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]isoindole-1,3-dione
SMILESCc1ccc(-n2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3n2)cc1Cl
InChIInChI=1S/C21H13ClN4O2/c1-12-6-7-14(10-17(12)22)26-23-18-9-8-13(11-19(18)24-26)25-20(27)15-4-2-3-5-16(15)21(25)28/h2-11H,1H3
InChIKeyJSVFQIUBYJKGGH-UHFFFAOYSA-N
MW388.81 g/mol
LogP4.18
Rot. Bonds2

About 2-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]isoindole-1,3-dione

2-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]isoindole-1,3-dione (PubChem CID 168517245) has the molecular formula C21H13ClN4O2 and a molecular weight of 388.81 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]isoindole-1,3-dione
PubChem CID168517245
Molecular FormulaC21H13ClN4O2
Molecular Weight388.81 g/mol
Exact Mass388.07
IUPAC Name2-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]isoindole-1,3-dione
SMILESCc1ccc(-n2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3n2)cc1Cl
InChIInChI=1S/C21H13ClN4O2/c1-12-6-7-14(10-17(12)22)26-23-18-9-8-13(11-19(18)24-26)25-20(27)15-4-2-3-5-16(15)21(25)28/h2-11H,1H3
InChIKeyJSVFQIUBYJKGGH-UHFFFAOYSA-N
XLogP4.18
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]isoindole-1,3-dione with MolForge

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

Launch Full Analysis

Related Compounds

2-[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]isoindole-1,3-dione
CID 3028978
2-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione
CID 168518087
N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-4-(2-oxochromen-3-yl)benzamide
CID 3365967
2-chloro-N-(3-chloro-4-methylphenyl)-5-(1,3-dioxoisoindol-2-yl)benzamide
CID 1335673
2-chloro-N'-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]ethanimidamide
CID 169366690
2-[3-(3,4-dichlorophenyl)phenyl]isoindole-1,3-dione
CID 168517614
2-chloro-4-(1,3-dioxoisoindol-2-yl)benzenecarbothioamide
CID 130654578
(1-oxo-1-phenylpropan-2-yl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2902217
2-[4-(3,4-dimethylphenyl)phenyl]isoindole-1,3-dione
CID 168518344
3-chloro-4-methyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]benzamide
CID 17219708
3-[[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol
CID 168596958
(1R,2S,6R,7R)-4-(3-chloro-4-methylphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 124600492

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]isoindole-1,3-dione (CID 168517245) is 2-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]isoindole-1,3-dione is Cc1ccc(-n2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3n2)cc1Cl.
What is the InChIKey of 2-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]isoindole-1,3-dione?
The InChIKey is JSVFQIUBYJKGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN4O2/c1-12-6-7-14(10-17(12)22)26-23-18-9-8-13(11-19(18)24-26)25-20(27)15-4-2-3-5-16(15)21(25)28/h2-11H,1H3.
What are the key properties of 2-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]isoindole-1,3-dione?
2-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]isoindole-1,3-dione has a molecular weight of 388.81 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]isoindole-1,3-dione is sourced from PubChem (CID 168517245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).