7-methyl-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid

C16H15NO4 — CID 15418242

IUPAC7-methyl-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid
SMILESCC1C=CC(C(=O)O)C2C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C16H15NO4/c1-9-7-8-11(16(20)21)13-12(9)14(18)17(15(13)19)10-5-3-2-4-6-10/h2-9,11-13H,1H3,(H,20,21)
InChIKeyVKSNXANUXMIWPH-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.70
Rot. Bonds2

About 7-methyl-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid

7-methyl-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid (PubChem CID 15418242) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 7-methyl-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid.

Molecular Properties

Compound Name7-methyl-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid
PubChem CID15418242
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name7-methyl-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid
SMILESCC1C=CC(C(=O)O)C2C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C16H15NO4/c1-9-7-8-11(16(20)21)13-12(9)14(18)17(15(13)19)10-5-3-2-4-6-10/h2-9,11-13H,1H3,(H,20,21)
InChIKeyVKSNXANUXMIWPH-UHFFFAOYSA-N
XLogP1.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid?
The IUPAC name of 7-methyl-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid (CID 15418242) is 7-methyl-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid.
What is the SMILES notation for 7-methyl-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid?
The canonical SMILES for 7-methyl-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid is CC1C=CC(C(=O)O)C2C(=O)N(c3ccccc3)C(=O)C12.
What is the InChIKey of 7-methyl-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid?
The InChIKey is VKSNXANUXMIWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-9-7-8-11(16(20)21)13-12(9)14(18)17(15(13)19)10-5-3-2-4-6-10/h2-9,11-13H,1H3,(H,20,21).
What are the key properties of 7-methyl-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid?
7-methyl-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid has a molecular weight of 285.30 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid is sourced from PubChem (CID 15418242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).