2,7-dimethyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione

C15H18N2O4 — CID 59832601

IUPAC2,7-dimethyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC(C2CC(=O)N(C)C2=O)CC2C(=O)N(C)C(=O)C12
InChIInChI=1S/C15H18N2O4/c1-7-4-8(9-6-11(18)16(2)13(9)19)5-10-12(7)15(21)17(3)14(10)20/h4,8-10,12H,5-6H2,1-3H3
InChIKeyODRFQSHXGVPWPB-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.19
Rot. Bonds1

About 2,7-dimethyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione

2,7-dimethyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 59832601) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2,7-dimethyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2,7-dimethyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID59832601
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name2,7-dimethyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC(C2CC(=O)N(C)C2=O)CC2C(=O)N(C)C(=O)C12
InChIInChI=1S/C15H18N2O4/c1-7-4-8(9-6-11(18)16(2)13(9)19)5-10-12(7)15(21)17(3)14(10)20/h4,8-10,12H,5-6H2,1-3H3
InChIKeyODRFQSHXGVPWPB-UHFFFAOYSA-N
XLogP0.19
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,7-dimethyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2,7-dimethyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 59832601) is 2,7-dimethyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2,7-dimethyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2,7-dimethyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione is CC1=CC(C2CC(=O)N(C)C2=O)CC2C(=O)N(C)C(=O)C12.
What is the InChIKey of 2,7-dimethyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ODRFQSHXGVPWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-7-4-8(9-6-11(18)16(2)13(9)19)5-10-12(7)15(21)17(3)14(10)20/h4,8-10,12H,5-6H2,1-3H3.
What are the key properties of 2,7-dimethyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
2,7-dimethyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 290.32 g/mol, XLogP of 0.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 59832601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).