2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid

C16H11NO4 — CID 759366

IUPAC2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESCc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C16H11NO4/c1-9-2-5-11(6-3-9)17-14(18)12-7-4-10(16(20)21)8-13(12)15(17)19/h2-8H,1H3,(H,20,21)
InChIKeyDRPUWRHXSUVQLL-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.49
Rot. Bonds2

About 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid

2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 759366) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID759366
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESCc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C16H11NO4/c1-9-2-5-11(6-3-9)17-14(18)12-7-4-10(16(20)21)8-13(12)15(17)19/h2-8H,1H3,(H,20,21)
InChIKeyDRPUWRHXSUVQLL-UHFFFAOYSA-N
XLogP2.49
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 171396123
2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 867582
4-(5-tert-butyl-1,3-dioxoisoindol-2-yl)benzoic acid
CID 1211700
2-[6-(5-carboxy-1,3-dioxoisoindol-2-yl)-9-methylcarbazol-3-yl]-1,3-dioxoisoindole-5-carboxylic acid
CID 101082392
2-(4-anilinophenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 5214128
N,2-bis(4-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1079613
2-(2-hydroxy-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 30106047
4-(5-amino-1,3-dioxoisoindol-2-yl)benzoic acid
CID 18411559
2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 139199918
(4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 4555108
N-benzyl-2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 19132955
5-[5-[2-(3,5-dicarboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
CID 2832508

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid (CID 759366) is 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid is Cc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is DRPUWRHXSUVQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c1-9-2-5-11(6-3-9)17-14(18)12-7-4-10(16(20)21)8-13(12)15(17)19/h2-8H,1H3,(H,20,21).
What are the key properties of 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 759366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).