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

C16H17NO2 — CID 2931043

IUPAC2-(3,5-dimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1cc(C)cc(N2C(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C16H17NO2/c1-10-7-11(2)9-12(8-10)17-15(18)13-5-3-4-6-14(13)16(17)19/h3-4,7-9,13-14H,5-6H2,1-2H3
InChIKeyRTTLUHIUZQOUBN-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.76
Rot. Bonds1

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

2-(3,5-dimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2931043) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2931043
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name2-(3,5-dimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1cc(C)cc(N2C(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C16H17NO2/c1-10-7-11(2)9-12(8-10)17-15(18)13-5-3-4-6-14(13)16(17)19/h3-4,7-9,13-14H,5-6H2,1-2H3
InChIKeyRTTLUHIUZQOUBN-UHFFFAOYSA-N
XLogP2.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(2R,6S)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 44392288
3-(3,5-Dimethyl-benzyl)-1-(2,5-dimethyl-phenyl)-pyrrolidine-2,5-dione
CID 2846955
1-Phenyl-3-(1-phenylethyl)pyrrolidine-2,5-dione
CID 2865487
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methylphenyl)butanamide
CID 6463056
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methylphenyl)butanamide
CID 6464187

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(3,5-dimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2931043) is 2-(3,5-dimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(3,5-dimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1cc(C)cc(N2C(=O)C3CC=CCC3C2=O)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is RTTLUHIUZQOUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-10-7-11(2)9-12(8-10)17-15(18)13-5-3-4-6-14(13)16(17)19/h3-4,7-9,13-14H,5-6H2,1-2H3.
What are the key properties of 2-(3,5-dimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(3,5-dimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 255.32 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2931043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).