2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C12H11N3O2 — CID 23965140

IUPAC2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1c1ncccn1
InChIInChI=1S/C12H11N3O2/c16-10-8-4-1-2-5-9(8)11(17)15(10)12-13-6-3-7-14-12/h1-3,6-9H,4-5H2
InChIKeyIMPSJZVZHMZEKZ-UHFFFAOYSA-N
MW229.24 g/mol
LogP0.93
Rot. Bonds1

About 2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23965140) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23965140
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1c1ncccn1
InChIInChI=1S/C12H11N3O2/c16-10-8-4-1-2-5-9(8)11(17)15(10)12-13-6-3-7-14-12/h1-3,6-9H,4-5H2
InChIKeyIMPSJZVZHMZEKZ-UHFFFAOYSA-N
XLogP0.93
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 50.93
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'}

Analyze 2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23965140) is 2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1c1ncccn1.
What is the InChIKey of 2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is IMPSJZVZHMZEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c16-10-8-4-1-2-5-9(8)11(17)15(10)12-13-6-3-7-14-12/h1-3,6-9H,4-5H2.
What are the key properties of 2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 229.24 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23965140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).