2-methyl-4-(2-methylpropyl)-1,3-dioxobenzo[e]isoindole-8-carboxylic acid

C18H17NO4 — CID 174591112

IUPAC2-methyl-4-(2-methylpropyl)-1,3-dioxobenzo[e]isoindole-8-carboxylic acid
SMILESCC(C)Cc1cc2ccc(C(=O)O)cc2c2c1C(=O)N(C)C2=O
InChIInChI=1S/C18H17NO4/c1-9(2)6-12-7-10-4-5-11(18(22)23)8-13(10)15-14(12)16(20)19(3)17(15)21/h4-5,7-9H,6H2,1-3H3,(H,22,23)
InChIKeyNOQKJRICJYQKQA-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.96
Rot. Bonds3

About 2-methyl-4-(2-methylpropyl)-1,3-dioxobenzo[e]isoindole-8-carboxylic acid

2-methyl-4-(2-methylpropyl)-1,3-dioxobenzo[e]isoindole-8-carboxylic acid (PubChem CID 174591112) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-methyl-4-(2-methylpropyl)-1,3-dioxobenzo[e]isoindole-8-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-(2-methylpropyl)-1,3-dioxobenzo[e]isoindole-8-carboxylic acid
PubChem CID174591112
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name2-methyl-4-(2-methylpropyl)-1,3-dioxobenzo[e]isoindole-8-carboxylic acid
SMILESCC(C)Cc1cc2ccc(C(=O)O)cc2c2c1C(=O)N(C)C2=O
InChIInChI=1S/C18H17NO4/c1-9(2)6-12-7-10-4-5-11(18(22)23)8-13(10)15-14(12)16(20)19(3)17(15)21/h4-5,7-9H,6H2,1-3H3,(H,22,23)
InChIKeyNOQKJRICJYQKQA-UHFFFAOYSA-N
XLogP2.96
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methylpropyl)-1,3-dioxobenzo[e]isoindole-8-carboxylic acid?
The IUPAC name of 2-methyl-4-(2-methylpropyl)-1,3-dioxobenzo[e]isoindole-8-carboxylic acid (CID 174591112) is 2-methyl-4-(2-methylpropyl)-1,3-dioxobenzo[e]isoindole-8-carboxylic acid.
What is the SMILES notation for 2-methyl-4-(2-methylpropyl)-1,3-dioxobenzo[e]isoindole-8-carboxylic acid?
The canonical SMILES for 2-methyl-4-(2-methylpropyl)-1,3-dioxobenzo[e]isoindole-8-carboxylic acid is CC(C)Cc1cc2ccc(C(=O)O)cc2c2c1C(=O)N(C)C2=O.
What is the InChIKey of 2-methyl-4-(2-methylpropyl)-1,3-dioxobenzo[e]isoindole-8-carboxylic acid?
The InChIKey is NOQKJRICJYQKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-9(2)6-12-7-10-4-5-11(18(22)23)8-13(10)15-14(12)16(20)19(3)17(15)21/h4-5,7-9H,6H2,1-3H3,(H,22,23).
What are the key properties of 2-methyl-4-(2-methylpropyl)-1,3-dioxobenzo[e]isoindole-8-carboxylic acid?
2-methyl-4-(2-methylpropyl)-1,3-dioxobenzo[e]isoindole-8-carboxylic acid has a molecular weight of 311.34 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylpropyl)-1,3-dioxobenzo[e]isoindole-8-carboxylic acid is sourced from PubChem (CID 174591112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).