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

C14H14N2O2 — CID 23879230

IUPAC2-(4-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccnc(N2C(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C14H14N2O2/c1-9-6-7-15-12(8-9)16-13(17)10-4-2-3-5-11(10)14(16)18/h2-3,6-8,10-11H,4-5H2,1H3
InChIKeyBLZYKTGYNFAZQH-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.85
Rot. Bonds1

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

2-(4-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23879230) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-(4-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23879230
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name2-(4-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccnc(N2C(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C14H14N2O2/c1-9-6-7-15-12(8-9)16-13(17)10-4-2-3-5-11(10)14(16)18/h2-3,6-8,10-11H,4-5H2,1H3
InChIKeyBLZYKTGYNFAZQH-UHFFFAOYSA-N
XLogP1.85
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-methyl-2-pyridinyl)-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-(4-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(4-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23879230) is 2-(4-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1ccnc(N2C(=O)C3CC=CCC3C2=O)c1.
What is the InChIKey of 2-(4-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is BLZYKTGYNFAZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-9-6-7-15-12(8-9)16-13(17)10-4-2-3-5-11(10)14(16)18/h2-3,6-8,10-11H,4-5H2,1H3.
What are the key properties of 2-(4-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(4-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 242.28 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23879230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).