2-(2-hydroxy-3,4,5,6-tetramethylphenyl)-6-methylpyrrolo[3,4-f]benzotriazole-5,7-dione

C19H18N4O3 — CID 89137085

IUPAC2-(2-hydroxy-3,4,5,6-tetramethylphenyl)-6-methylpyrrolo[3,4-f]benzotriazole-5,7-dione
SMILESCc1c(C)c(C)c(-n2nc3cc4c(cc3n2)C(=O)N(C)C4=O)c(O)c1C
InChIInChI=1S/C19H18N4O3/c1-8-9(2)11(4)17(24)16(10(8)3)23-20-14-6-12-13(7-15(14)21-23)19(26)22(5)18(12)25/h6-7,24H,1-5H3
InChIKeyGJVPBGLGRCLHFE-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.59
Rot. Bonds1

About 2-(2-hydroxy-3,4,5,6-tetramethylphenyl)-6-methylpyrrolo[3,4-f]benzotriazole-5,7-dione

2-(2-hydroxy-3,4,5,6-tetramethylphenyl)-6-methylpyrrolo[3,4-f]benzotriazole-5,7-dione (PubChem CID 89137085) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-(2-hydroxy-3,4,5,6-tetramethylphenyl)-6-methylpyrrolo[3,4-f]benzotriazole-5,7-dione.

Molecular Properties

Compound Name2-(2-hydroxy-3,4,5,6-tetramethylphenyl)-6-methylpyrrolo[3,4-f]benzotriazole-5,7-dione
PubChem CID89137085
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name2-(2-hydroxy-3,4,5,6-tetramethylphenyl)-6-methylpyrrolo[3,4-f]benzotriazole-5,7-dione
SMILESCc1c(C)c(C)c(-n2nc3cc4c(cc3n2)C(=O)N(C)C4=O)c(O)c1C
InChIInChI=1S/C19H18N4O3/c1-8-9(2)11(4)17(24)16(10(8)3)23-20-14-6-12-13(7-15(14)21-23)19(26)22(5)18(12)25/h6-7,24H,1-5H3
InChIKeyGJVPBGLGRCLHFE-UHFFFAOYSA-N
XLogP2.59
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3,4,5,6-tetramethylphenyl)-6-methylpyrrolo[3,4-f]benzotriazole-5,7-dione?
The IUPAC name of 2-(2-hydroxy-3,4,5,6-tetramethylphenyl)-6-methylpyrrolo[3,4-f]benzotriazole-5,7-dione (CID 89137085) is 2-(2-hydroxy-3,4,5,6-tetramethylphenyl)-6-methylpyrrolo[3,4-f]benzotriazole-5,7-dione.
What is the SMILES notation for 2-(2-hydroxy-3,4,5,6-tetramethylphenyl)-6-methylpyrrolo[3,4-f]benzotriazole-5,7-dione?
The canonical SMILES for 2-(2-hydroxy-3,4,5,6-tetramethylphenyl)-6-methylpyrrolo[3,4-f]benzotriazole-5,7-dione is Cc1c(C)c(C)c(-n2nc3cc4c(cc3n2)C(=O)N(C)C4=O)c(O)c1C.
What is the InChIKey of 2-(2-hydroxy-3,4,5,6-tetramethylphenyl)-6-methylpyrrolo[3,4-f]benzotriazole-5,7-dione?
The InChIKey is GJVPBGLGRCLHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-8-9(2)11(4)17(24)16(10(8)3)23-20-14-6-12-13(7-15(14)21-23)19(26)22(5)18(12)25/h6-7,24H,1-5H3.
What are the key properties of 2-(2-hydroxy-3,4,5,6-tetramethylphenyl)-6-methylpyrrolo[3,4-f]benzotriazole-5,7-dione?
2-(2-hydroxy-3,4,5,6-tetramethylphenyl)-6-methylpyrrolo[3,4-f]benzotriazole-5,7-dione has a molecular weight of 350.38 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3,4,5,6-tetramethylphenyl)-6-methylpyrrolo[3,4-f]benzotriazole-5,7-dione is sourced from PubChem (CID 89137085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).