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

C14H14N2O2 — CID 2875690

IUPAC2-(3-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1cccnc1N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C14H14N2O2/c1-9-5-4-8-15-12(9)16-13(17)10-6-2-3-7-11(10)14(16)18/h2-5,8,10-11H,6-7H2,1H3
InChIKeyJPLBPDLPPAMUSG-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.85
Rot. Bonds1

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

2-(3-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2875690) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-(3-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2875690
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name2-(3-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1cccnc1N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C14H14N2O2/c1-9-5-4-8-15-12(9)16-13(17)10-6-2-3-7-11(10)14(16)18/h2-5,8,10-11H,6-7H2,1H3
InChIKeyJPLBPDLPPAMUSG-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(3-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2875690) is 2-(3-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(3-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(3-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1cccnc1N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-(3-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is JPLBPDLPPAMUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-9-5-4-8-15-12(9)16-13(17)10-6-2-3-7-11(10)14(16)18/h2-5,8,10-11H,6-7H2,1H3.
What are the key properties of 2-(3-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(3-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-(3-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2875690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).