5-methyl-2-(1-phenylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C17H19NO2 — CID 2971730

IUPAC5-methyl-2-(1-phenylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CCC2C(=O)N(C(C)c3ccccc3)C(=O)C2C1
InChIInChI=1S/C17H19NO2/c1-11-8-9-14-15(10-11)17(20)18(16(14)19)12(2)13-6-4-3-5-7-13/h3-8,12,14-15H,9-10H2,1-2H3
InChIKeyDCRQSHADRNZBTM-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.09
Rot. Bonds2

About 5-methyl-2-(1-phenylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

5-methyl-2-(1-phenylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2971730) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 5-methyl-2-(1-phenylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-methyl-2-(1-phenylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2971730
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name5-methyl-2-(1-phenylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CCC2C(=O)N(C(C)c3ccccc3)C(=O)C2C1
InChIInChI=1S/C17H19NO2/c1-11-8-9-14-15(10-11)17(20)18(16(14)19)12(2)13-6-4-3-5-7-13/h3-8,12,14-15H,9-10H2,1-2H3
InChIKeyDCRQSHADRNZBTM-UHFFFAOYSA-N
XLogP3.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-methyl-2-(1-phenylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 5-methyl-2-(1-phenylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2971730) is 5-methyl-2-(1-phenylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 5-methyl-2-(1-phenylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 5-methyl-2-(1-phenylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=CCC2C(=O)N(C(C)c3ccccc3)C(=O)C2C1.
What is the InChIKey of 5-methyl-2-(1-phenylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is DCRQSHADRNZBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-11-8-9-14-15(10-11)17(20)18(16(14)19)12(2)13-6-4-3-5-7-13/h3-8,12,14-15H,9-10H2,1-2H3.
What are the key properties of 5-methyl-2-(1-phenylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
5-methyl-2-(1-phenylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 269.34 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(1-phenylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2971730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).