4,5-dihydroxy-2-[(3-iodophenyl)methyl]isoindole-1,3-dione

C15H10INO4 — CID 25196923

IUPAC4,5-dihydroxy-2-[(3-iodophenyl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccc(O)c(O)c2C(=O)N1Cc1cccc(I)c1
InChIInChI=1S/C15H10INO4/c16-9-3-1-2-8(6-9)7-17-14(20)10-4-5-11(18)13(19)12(10)15(17)21/h1-6,18-19H,7H2
InChIKeyYOVXYLYNYIJFGY-UHFFFAOYSA-N
MW395.15 g/mol
LogP2.50
Rot. Bonds2

About 4,5-dihydroxy-2-[(3-iodophenyl)methyl]isoindole-1,3-dione

4,5-dihydroxy-2-[(3-iodophenyl)methyl]isoindole-1,3-dione (PubChem CID 25196923) has the molecular formula C15H10INO4 and a molecular weight of 395.15 g/mol. Its IUPAC name is 4,5-dihydroxy-2-[(3-iodophenyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4,5-dihydroxy-2-[(3-iodophenyl)methyl]isoindole-1,3-dione
PubChem CID25196923
Molecular FormulaC15H10INO4
Molecular Weight395.15 g/mol
Exact Mass394.97
IUPAC Name4,5-dihydroxy-2-[(3-iodophenyl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccc(O)c(O)c2C(=O)N1Cc1cccc(I)c1
InChIInChI=1S/C15H10INO4/c16-9-3-1-2-8(6-9)7-17-14(20)10-4-5-11(18)13(19)12(10)15(17)21/h1-6,18-19H,7H2
InChIKeyYOVXYLYNYIJFGY-UHFFFAOYSA-N
XLogP2.50
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.15
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(3-Chloranyl-4-Fluoranyl-Phenyl)methyl]-6,7-Bis(Oxidanyl)isoindol-1-One
CID 24774366
2-(3-chloro-4-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-1,3(2H)-dione
CID 25196811
2-(3-Chloro-2-Fluorobenzyl)-6,7-Dihydroxy-2,3-Dihydro-1h-Isoindol-1-One
CID 44189323
5-hydroxy-2-methyl-2,3-dihydro-1H-isoindole-1,3-dione
CID 10702443
2-(3-Chloro-2-Fluorobenzyl)-4,5-Dihydroxy-1h-Isoindole-1,3(2h)-Dione
CID 45273166
2-[(4-Fluorophenyl)methyl]-6,7-dihydroxy-isoindolin-1-one
CID 16733372
2-[(4-Fluorophenyl)methyl]-4,5-dihydroxy-isoindoline-1,3-dione
CID 16733532
2-[2-(4-Hydroxyphenyl)ethyl]-5-methoxy-4-pentyloxyisoindole-1,3-dione
CID 19363420
2-(6,7-Dihydroxy-1-oxo-isoindolin-2-yl)-5,6-dihydroxy-isoindoline-1,3-dione
CID 24773887
2-Benzyl-6,7-dihydroxy-isoindolin-1-one
CID 24773965
6,7-Dihydroxy-2-(1-naphthylmethyl)isoindolin-1-one
CID 24773966
2-(6,7-Dihydroxy-1-oxo-isoindolin-2-yl)-4,5-dihydroxy-isoindoline-1,3-dione
CID 24774289

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-2-[(3-iodophenyl)methyl]isoindole-1,3-dione?
The IUPAC name of 4,5-dihydroxy-2-[(3-iodophenyl)methyl]isoindole-1,3-dione (CID 25196923) is 4,5-dihydroxy-2-[(3-iodophenyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 4,5-dihydroxy-2-[(3-iodophenyl)methyl]isoindole-1,3-dione?
The canonical SMILES for 4,5-dihydroxy-2-[(3-iodophenyl)methyl]isoindole-1,3-dione is O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cccc(I)c1.
What is the InChIKey of 4,5-dihydroxy-2-[(3-iodophenyl)methyl]isoindole-1,3-dione?
The InChIKey is YOVXYLYNYIJFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10INO4/c16-9-3-1-2-8(6-9)7-17-14(20)10-4-5-11(18)13(19)12(10)15(17)21/h1-6,18-19H,7H2.
What are the key properties of 4,5-dihydroxy-2-[(3-iodophenyl)methyl]isoindole-1,3-dione?
4,5-dihydroxy-2-[(3-iodophenyl)methyl]isoindole-1,3-dione has a molecular weight of 395.15 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-2-[(3-iodophenyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 25196923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).