2-benzyl-5,6-dimethoxyisoindole-1,3-dione

C17H15NO4 — CID 91665603

IUPAC2-benzyl-5,6-dimethoxyisoindole-1,3-dione
SMILESCOc1cc2c(cc1OC)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C17H15NO4/c1-21-14-8-12-13(9-15(14)22-2)17(20)18(16(12)19)10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
InChIKeyDBPWFMIXDWKRAW-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.50
Rot. Bonds4

About 2-benzyl-5,6-dimethoxyisoindole-1,3-dione

2-benzyl-5,6-dimethoxyisoindole-1,3-dione (PubChem CID 91665603) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-benzyl-5,6-dimethoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-benzyl-5,6-dimethoxyisoindole-1,3-dione
PubChem CID91665603
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name2-benzyl-5,6-dimethoxyisoindole-1,3-dione
SMILESCOc1cc2c(cc1OC)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C17H15NO4/c1-21-14-8-12-13(9-15(14)22-2)17(20)18(16(12)19)10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
InChIKeyDBPWFMIXDWKRAW-UHFFFAOYSA-N
XLogP2.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-chloro-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110583813
N-(2-benzyl-1,3-dioxoisoindol-5-yl)-2-methoxybenzamide
CID 142452689
6-benzyl-13-[4-(13-benzyl-2,9-diethoxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaen-6-yl)phenyl]-2,9-diethoxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 102503465
2-benzyl-N-[2-(2-methoxyphenoxy)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 38451540
3-chloro-1-[(3,4-dimethoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110583454
2,5-dibenzylpyrrolo[3,4-c]pyrrole-4,6-dione
CID 12958495
(4E)-2-benzyl-4-(ethoxymethylidene)-7-methoxyisoquinoline-1,3-dione
CID 6086471
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
N-benzyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzamide
CID 7945607
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 55422215
(1,3-dioxoisoindol-2-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 4020226
2-[(4-methoxyphenyl)methyl]-5-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 23939601

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5,6-dimethoxyisoindole-1,3-dione?
The IUPAC name of 2-benzyl-5,6-dimethoxyisoindole-1,3-dione (CID 91665603) is 2-benzyl-5,6-dimethoxyisoindole-1,3-dione.
What is the SMILES notation for 2-benzyl-5,6-dimethoxyisoindole-1,3-dione?
The canonical SMILES for 2-benzyl-5,6-dimethoxyisoindole-1,3-dione is COc1cc2c(cc1OC)C(=O)N(Cc1ccccc1)C2=O.
What is the InChIKey of 2-benzyl-5,6-dimethoxyisoindole-1,3-dione?
The InChIKey is DBPWFMIXDWKRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-21-14-8-12-13(9-15(14)22-2)17(20)18(16(12)19)10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3.
What are the key properties of 2-benzyl-5,6-dimethoxyisoindole-1,3-dione?
2-benzyl-5,6-dimethoxyisoindole-1,3-dione has a molecular weight of 297.31 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5,6-dimethoxyisoindole-1,3-dione is sourced from PubChem (CID 91665603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).