(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate

C15H13I2NO5 — CID 146370563

IUPAC(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate
SMILESO=C(ON1C(=O)C2CCCCC2C1=O)c1c(I)ccc(I)c1O
InChIInChI=1S/C15H13I2NO5/c16-9-5-6-10(17)12(19)11(9)15(22)23-18-13(20)7-3-1-2-4-8(7)14(18)21/h5-8,19H,1-4H2
InChIKeyBTGAWICQVOSHRC-UHFFFAOYSA-N
MW541.08 g/mol
LogP2.85
Rot. Bonds2

About (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate

(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate (PubChem CID 146370563) has the molecular formula C15H13I2NO5 and a molecular weight of 541.08 g/mol. Its IUPAC name is (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate.

Molecular Properties

Compound Name(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate
PubChem CID146370563
Molecular FormulaC15H13I2NO5
Molecular Weight541.08 g/mol
Exact Mass540.89
IUPAC Name(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate
SMILESO=C(ON1C(=O)C2CCCCC2C1=O)c1c(I)ccc(I)c1O
InChIInChI=1S/C15H13I2NO5/c16-9-5-6-10(17)12(19)11(9)15(22)23-18-13(20)7-3-1-2-4-8(7)14(18)21/h5-8,19H,1-4H2
InChIKeyBTGAWICQVOSHRC-UHFFFAOYSA-N
XLogP2.85
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.08
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4,5,6,7-Tetrafluoro-1,3-dioxoisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate
CID 146370492
1-[(2-Hydroxybenzoyl)oxy]pyrrolidine-2,5-dione
CID 15895299
(2,5-Dioxopyrrolidin-1-yl) 2-hydroxy-3,6-diiodobenzoate
CID 146370489
(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-hydroxy-3,6-diiodobenzoate
CID 146370560
(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl) 2-hydroxy-3,6-diiodobenzoate
CID 146370564
(1,3-Dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2,3,6-triiodobenzoate
CID 146370619
2-Hydroxybenzoic acid;1-hydroxypyrrolidine-2,5-dione
CID 146444156
(1,3-Dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate
CID 153449970

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate?
The IUPAC name of (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate (CID 146370563) is (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate.
What is the SMILES notation for (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate?
The canonical SMILES for (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate is O=C(ON1C(=O)C2CCCCC2C1=O)c1c(I)ccc(I)c1O.
What is the InChIKey of (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate?
The InChIKey is BTGAWICQVOSHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13I2NO5/c16-9-5-6-10(17)12(19)11(9)15(22)23-18-13(20)7-3-1-2-4-8(7)14(18)21/h5-8,19H,1-4H2.
What are the key properties of (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate?
(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate has a molecular weight of 541.08 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate is sourced from PubChem (CID 146370563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).