2-(3,4-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C16H19NO2 — CID 2732797

IUPAC2-(3,4-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)C3CCCCC3C2=O)cc1C
InChIInChI=1S/C16H19NO2/c1-10-7-8-12(9-11(10)2)17-15(18)13-5-3-4-6-14(13)16(17)19/h7-9,13-14H,3-6H2,1-2H3
InChIKeyGTVFZQYNCFVNOD-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.98
Rot. Bonds1

About 2-(3,4-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-(3,4-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 2732797) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID2732797
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name2-(3,4-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)C3CCCCC3C2=O)cc1C
InChIInChI=1S/C16H19NO2/c1-10-7-8-12(9-11(10)2)17-15(18)13-5-3-4-6-14(13)16(17)19/h7-9,13-14H,3-6H2,1-2H3
InChIKeyGTVFZQYNCFVNOD-UHFFFAOYSA-N
XLogP2.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-(3,4-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 2732797) is 2-(3,4-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-(3,4-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1ccc(N2C(=O)C3CCCCC3C2=O)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is GTVFZQYNCFVNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-10-7-8-12(9-11(10)2)17-15(18)13-5-3-4-6-14(13)16(17)19/h7-9,13-14H,3-6H2,1-2H3.
What are the key properties of 2-(3,4-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-(3,4-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 257.33 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 2732797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).