5,6-dichloro-2-[(dibenzylamino)methyl]isoindole-1,3-dione

C23H18Cl2N2O2 — CID 563253

IUPAC5,6-dichloro-2-[(dibenzylamino)methyl]isoindole-1,3-dione
SMILESO=C1c2cc(Cl)c(Cl)cc2C(=O)N1CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H18Cl2N2O2/c24-20-11-18-19(12-21(20)25)23(29)27(22(18)28)15-26(13-16-7-3-1-4-8-16)14-17-9-5-2-6-10-17/h1-12H,13-15H2
InChIKeyBBSUDPUPVBDLME-UHFFFAOYSA-N
MW425.32 g/mol
LogP5.25
Rot. Bonds6

About 5,6-dichloro-2-[(dibenzylamino)methyl]isoindole-1,3-dione

5,6-dichloro-2-[(dibenzylamino)methyl]isoindole-1,3-dione (PubChem CID 563253) has the molecular formula C23H18Cl2N2O2 and a molecular weight of 425.32 g/mol. Its IUPAC name is 5,6-dichloro-2-[(dibenzylamino)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5,6-dichloro-2-[(dibenzylamino)methyl]isoindole-1,3-dione
PubChem CID563253
Molecular FormulaC23H18Cl2N2O2
Molecular Weight425.32 g/mol
Exact Mass424.07
IUPAC Name5,6-dichloro-2-[(dibenzylamino)methyl]isoindole-1,3-dione
SMILESO=C1c2cc(Cl)c(Cl)cc2C(=O)N1CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H18Cl2N2O2/c24-20-11-18-19(12-21(20)25)23(29)27(22(18)28)15-26(13-16-7-3-1-4-8-16)14-17-9-5-2-6-10-17/h1-12H,13-15H2
InChIKeyBBSUDPUPVBDLME-UHFFFAOYSA-N
XLogP5.25
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.32
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-methylacetamide
CID 2708411
benzyl-[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl]-methylazanium
CID 7911038
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(2-phenylethyl)acetamide
CID 2708445
4-[[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl-methylamino]methyl]-N-methylbenzamide
CID 9323475
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 2708425
N-(2-benzylphenyl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetamide
CID 2708377
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
CID 55324923
5,6-dichloro-2-phenyl-3-sulfanylideneisoindol-1-one
CID 13163058
5,6-dichloro-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
CID 40598633
2-benzyl-5,6-dimethoxyisoindole-1,3-dione
CID 91665603
(1R,2R,6S,7S)-4-[[benzyl-[[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11880602
2-[bis(2-chloroethyl)aminomethyl]-4-chloroisoindole-1,3-dione
CID 15357638

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-[(dibenzylamino)methyl]isoindole-1,3-dione?
The IUPAC name of 5,6-dichloro-2-[(dibenzylamino)methyl]isoindole-1,3-dione (CID 563253) is 5,6-dichloro-2-[(dibenzylamino)methyl]isoindole-1,3-dione.
What is the SMILES notation for 5,6-dichloro-2-[(dibenzylamino)methyl]isoindole-1,3-dione?
The canonical SMILES for 5,6-dichloro-2-[(dibenzylamino)methyl]isoindole-1,3-dione is O=C1c2cc(Cl)c(Cl)cc2C(=O)N1CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 5,6-dichloro-2-[(dibenzylamino)methyl]isoindole-1,3-dione?
The InChIKey is BBSUDPUPVBDLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O2/c24-20-11-18-19(12-21(20)25)23(29)27(22(18)28)15-26(13-16-7-3-1-4-8-16)14-17-9-5-2-6-10-17/h1-12H,13-15H2.
What are the key properties of 5,6-dichloro-2-[(dibenzylamino)methyl]isoindole-1,3-dione?
5,6-dichloro-2-[(dibenzylamino)methyl]isoindole-1,3-dione has a molecular weight of 425.32 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-[(dibenzylamino)methyl]isoindole-1,3-dione is sourced from PubChem (CID 563253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).