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

C14H12INO2 — CID 3114114

IUPAC2-(4-iodophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1c1ccc(I)cc1
InChIInChI=1S/C14H12INO2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h1-2,5-8,11-12H,3-4H2
InChIKeyNAOFACGNHYVBMF-UHFFFAOYSA-N
MW353.16 g/mol
LogP2.75
Rot. Bonds1

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

2-(4-iodophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 3114114) has the molecular formula C14H12INO2 and a molecular weight of 353.16 g/mol. Its IUPAC name is 2-(4-iodophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-iodophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID3114114
Molecular FormulaC14H12INO2
Molecular Weight353.16 g/mol
Exact Mass352.99
IUPAC Name2-(4-iodophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1c1ccc(I)cc1
InChIInChI=1S/C14H12INO2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h1-2,5-8,11-12H,3-4H2
InChIKeyNAOFACGNHYVBMF-UHFFFAOYSA-N
XLogP2.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.16
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Succinanil
CID 66519
N-(4-Methylphenyl)succinimide
CID 75335
Stk246934
CID 300678
ST4026792
CID 556822
N-(4-Fluorophenyl)succinimide
CID 670631
1-Phenyl-3-(1-phenylethyl)pyrrolidine-2,5-dione
CID 2865487
1-(3-Methylphenyl)pyrrolidine-2,5-dione
CID 5150707
Succinimide, 2-benzyl-N-phenyl-
CID 622117
2-Methylene-N-(m-tolyl)-succinimide
CID 99442
N-(4-Iodophenyl)succinimide
CID 265739
2-(2-ethylphenyl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2925482
2-(3,5-dimethylphenyl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2931043

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(4-iodophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 3114114) is 2-(4-iodophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-iodophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-iodophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1c1ccc(I)cc1.
What is the InChIKey of 2-(4-iodophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is NAOFACGNHYVBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12INO2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h1-2,5-8,11-12H,3-4H2.
What are the key properties of 2-(4-iodophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(4-iodophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 353.16 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 3114114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).