2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylic acid

C34H26N2O8 — CID 139199918

IUPAC2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESCc1cccc(C)c1N1C(=O)c2ccc(C(=O)O)cc2C1=O.Cc1cccc(C)c1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/2C17H13NO4/c2*1-9-4-3-5-10(2)14(9)18-15(19)12-7-6-11(17(21)22)8-13(12)16(18)20/h2*3-8H,1-2H3,(H,21,22)
InChIKeyZVTNNYYGKZAZFS-UHFFFAOYSA-N
MW590.59 g/mol
LogP5.60
Rot. Bonds4

About 2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylic acid

2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 139199918) has the molecular formula C34H26N2O8 and a molecular weight of 590.59 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID139199918
Molecular FormulaC34H26N2O8
Molecular Weight590.59 g/mol
Exact Mass590.17
IUPAC Name2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESCc1cccc(C)c1N1C(=O)c2ccc(C(=O)O)cc2C1=O.Cc1cccc(C)c1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/2C17H13NO4/c2*1-9-4-3-5-10(2)14(9)18-15(19)12-7-6-11(17(21)22)8-13(12)16(18)20/h2*3-8H,1-2H3,(H,21,22)
InChIKeyZVTNNYYGKZAZFS-UHFFFAOYSA-N
XLogP5.60
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.59
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 759366
2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 102007666
2-(4-bromo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 1363480
2-(5-fluoro-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 23792936
2-[(2-methylphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 69277932
2-(2-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 746439
2-(2,3-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 761478
2-(2-hydroxy-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 30106047
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 126182693
N-benzyl-1,3-dioxo-2-(2,4,6-trimethylphenyl)isoindole-5-carboxamide
CID 9320693
3-[13-(5-carboxy-2-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methylbenzoic acid
CID 4079543
2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 171396123

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylic acid (CID 139199918) is 2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylic acid is Cc1cccc(C)c1N1C(=O)c2ccc(C(=O)O)cc2C1=O.Cc1cccc(C)c1N1C(=O)c2ccc(C(=O)O)cc2C1=O.
What is the InChIKey of 2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is ZVTNNYYGKZAZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H13NO4/c2*1-9-4-3-5-10(2)14(9)18-15(19)12-7-6-11(17(21)22)8-13(12)16(18)20/h2*3-8H,1-2H3,(H,21,22).
What are the key properties of 2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 590.59 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 139199918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).