5-methyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C14H14N2O2 — CID 2826231

IUPAC5-methyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CCC2C(=O)N(c3ccccn3)C(=O)C2C1
InChIInChI=1S/C14H14N2O2/c1-9-5-6-10-11(8-9)14(18)16(13(10)17)12-4-2-3-7-15-12/h2-5,7,10-11H,6,8H2,1H3
InChIKeyNBRSHGDINMKMSL-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.93
Rot. Bonds1

About 5-methyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

5-methyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2826231) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 5-methyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-methyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2826231
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name5-methyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CCC2C(=O)N(c3ccccn3)C(=O)C2C1
InChIInChI=1S/C14H14N2O2/c1-9-5-6-10-11(8-9)14(18)16(13(10)17)12-4-2-3-7-15-12/h2-5,7,10-11H,6,8H2,1H3
InChIKeyNBRSHGDINMKMSL-UHFFFAOYSA-N
XLogP1.93
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 ≤ 51.93
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 5-methyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 5-methyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2826231) is 5-methyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 5-methyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 5-methyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=CCC2C(=O)N(c3ccccn3)C(=O)C2C1.
What is the InChIKey of 5-methyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is NBRSHGDINMKMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-9-5-6-10-11(8-9)14(18)16(13(10)17)12-4-2-3-7-15-12/h2-5,7,10-11H,6,8H2,1H3.
What are the key properties of 5-methyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
5-methyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 242.28 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2826231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).