5-methyl-2-(3,4,5-trichlorophenyl)isoindole-1,3-dione

C15H8Cl3NO2 — CID 53231887

IUPAC5-methyl-2-(3,4,5-trichlorophenyl)isoindole-1,3-dione
SMILESCc1ccc2c(c1)C(=O)N(c1cc(Cl)c(Cl)c(Cl)c1)C2=O
InChIInChI=1S/C15H8Cl3NO2/c1-7-2-3-9-10(4-7)15(21)19(14(9)20)8-5-11(16)13(18)12(17)6-8/h2-6H,1H3
InChIKeyUAQIZUOPEZZQCR-UHFFFAOYSA-N
MW340.59 g/mol
LogP4.76
Rot. Bonds1

About 5-methyl-2-(3,4,5-trichlorophenyl)isoindole-1,3-dione

5-methyl-2-(3,4,5-trichlorophenyl)isoindole-1,3-dione (PubChem CID 53231887) has the molecular formula C15H8Cl3NO2 and a molecular weight of 340.59 g/mol. Its IUPAC name is 5-methyl-2-(3,4,5-trichlorophenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-methyl-2-(3,4,5-trichlorophenyl)isoindole-1,3-dione
PubChem CID53231887
Molecular FormulaC15H8Cl3NO2
Molecular Weight340.59 g/mol
Exact Mass338.96
IUPAC Name5-methyl-2-(3,4,5-trichlorophenyl)isoindole-1,3-dione
SMILESCc1ccc2c(c1)C(=O)N(c1cc(Cl)c(Cl)c(Cl)c1)C2=O
InChIInChI=1S/C15H8Cl3NO2/c1-7-2-3-9-10(4-7)15(21)19(14(9)20)8-5-11(16)13(18)12(17)6-8/h2-6H,1H3
InChIKeyUAQIZUOPEZZQCR-UHFFFAOYSA-N
XLogP4.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.59
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Phthalimide, N-(p-chlorophenyl)-
CID 81867
N-(3-Chlorophenyl)-phthalimide
CID 504333
2-(3-Chloro-4-methylphenyl)isoindole-1,3-dione
CID 644566
6-(3,4,5-Trichlorophenyl)-5H-dibenzo[c,e]azepine-5,7(6H)-dione
CID 52952990
2-(3-chloro-2-methylphenyl)-1H-isoindole-1,3(2H)-dione
CID 780576
(2R,6S)-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 44392257
2-(3,4,5-Trichlorophenyl)isoindoline-1,3-dione
CID 53231777
Phthalimide, N-(o-chlorophenyl)-
CID 89795
2-(2,4-dichlorophenyl)-1H-isoindole-1,3(2H)-dione
CID 236669
2-(3,4-dichlorophenyl)-1H-isoindole-1,3(2H)-dione
CID 764403
2-(2,5-dichlorophenyl)-1H-isoindole-1,3(2H)-dione
CID 824114
2-(2,4-dichlorophenyl)-3H-isoindol-1-one
CID 842642

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3,4,5-trichlorophenyl)isoindole-1,3-dione?
The IUPAC name of 5-methyl-2-(3,4,5-trichlorophenyl)isoindole-1,3-dione (CID 53231887) is 5-methyl-2-(3,4,5-trichlorophenyl)isoindole-1,3-dione.
What is the SMILES notation for 5-methyl-2-(3,4,5-trichlorophenyl)isoindole-1,3-dione?
The canonical SMILES for 5-methyl-2-(3,4,5-trichlorophenyl)isoindole-1,3-dione is Cc1ccc2c(c1)C(=O)N(c1cc(Cl)c(Cl)c(Cl)c1)C2=O.
What is the InChIKey of 5-methyl-2-(3,4,5-trichlorophenyl)isoindole-1,3-dione?
The InChIKey is UAQIZUOPEZZQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl3NO2/c1-7-2-3-9-10(4-7)15(21)19(14(9)20)8-5-11(16)13(18)12(17)6-8/h2-6H,1H3.
What are the key properties of 5-methyl-2-(3,4,5-trichlorophenyl)isoindole-1,3-dione?
5-methyl-2-(3,4,5-trichlorophenyl)isoindole-1,3-dione has a molecular weight of 340.59 g/mol, XLogP of 4.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3,4,5-trichlorophenyl)isoindole-1,3-dione is sourced from PubChem (CID 53231887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).