2-benzyl-4,5,6,7-tetrachloroisoindole-1,3-dione

C15H7Cl4NO2 — CID 983732

IUPAC2-benzyl-4,5,6,7-tetrachloroisoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1Cc1ccccc1
InChIInChI=1S/C15H7Cl4NO2/c16-10-8-9(11(17)13(19)12(10)18)15(22)20(14(8)21)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyMQFQHWBPMPPVNJ-UHFFFAOYSA-N
MW375.04 g/mol
LogP5.10
Rot. Bonds2

About 2-benzyl-4,5,6,7-tetrachloroisoindole-1,3-dione

2-benzyl-4,5,6,7-tetrachloroisoindole-1,3-dione (PubChem CID 983732) has the molecular formula C15H7Cl4NO2 and a molecular weight of 375.04 g/mol. Its IUPAC name is 2-benzyl-4,5,6,7-tetrachloroisoindole-1,3-dione.

Molecular Properties

Compound Name2-benzyl-4,5,6,7-tetrachloroisoindole-1,3-dione
PubChem CID983732
Molecular FormulaC15H7Cl4NO2
Molecular Weight375.04 g/mol
Exact Mass372.92
IUPAC Name2-benzyl-4,5,6,7-tetrachloroisoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1Cc1ccccc1
InChIInChI=1S/C15H7Cl4NO2/c16-10-8-9(11(17)13(19)12(10)18)15(22)20(14(8)21)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyMQFQHWBPMPPVNJ-UHFFFAOYSA-N
XLogP5.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.04
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-benzyl-4,5,6,7-tetrachloroisoindole-1,3-dione with MolForge

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Related Compounds

1H-Isoindole-1,3(2H)-dione, 4,5,6,7-tetrachloro-2-methyl-
CID 84615
4-[(4,5,6,7-Tetrachloro-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide
CID 71602476
3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 4178669
Plumbane, (3,4,5,6-tetrachloro-N-phthalimido)triethyl-
CID 16683433
2,2'-(1,6-Hexanediyl)bis(4,5,6,7-tetrachloro-1H-isoindole-1,3(2H)-dione)
CID 163101
4-[2-(4,5,6,7-Tetrachloro-1,3-dioxoisoindol-2-yl)ethyl]benzenesulfonamide
CID 71770179
4,5,6,7-Tetrachloro-2-(dimethylamino)-1H-isoindole-1,3(2H)-dione
CID 248197
N-Phenyltetrachlorophthalimide
CID 319375
4,5,6,7-Tetrachloro-2-(4-phenylbutyl)isoindoline-1,3-dione
CID 10319782
1H-Isoindole-1,3(2H)-dione, 4,5,6,7-tetrachloro-2-heptyl-
CID 106042
2-(2,4-Dichlorobenzyl)isoindoline-1,3-dione
CID 854173
AK-918/11402438
CID 626647

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4,5,6,7-tetrachloroisoindole-1,3-dione?
The IUPAC name of 2-benzyl-4,5,6,7-tetrachloroisoindole-1,3-dione (CID 983732) is 2-benzyl-4,5,6,7-tetrachloroisoindole-1,3-dione.
What is the SMILES notation for 2-benzyl-4,5,6,7-tetrachloroisoindole-1,3-dione?
The canonical SMILES for 2-benzyl-4,5,6,7-tetrachloroisoindole-1,3-dione is O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4,5,6,7-tetrachloroisoindole-1,3-dione?
The InChIKey is MQFQHWBPMPPVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl4NO2/c16-10-8-9(11(17)13(19)12(10)18)15(22)20(14(8)21)6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 2-benzyl-4,5,6,7-tetrachloroisoindole-1,3-dione?
2-benzyl-4,5,6,7-tetrachloroisoindole-1,3-dione has a molecular weight of 375.04 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4,5,6,7-tetrachloroisoindole-1,3-dione is sourced from PubChem (CID 983732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).