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

C15H11I2NO6 — CID 153449970

IUPAC(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate
SMILESO=C(ON1C(=O)C2C3CCC(O3)C2C1=O)c1c(I)ccc(I)c1O
InChIInChI=1S/C15H11I2NO6/c16-5-1-2-6(17)12(19)9(5)15(22)24-18-13(20)10-7-3-4-8(23-7)11(10)14(18)21/h1-2,7-8,10-11,19H,3-4H2
InChIKeyOYPCSPNZPYWBOM-UHFFFAOYSA-N
MW555.06 g/mol
LogP1.84
Rot. Bonds2

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

(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate (PubChem CID 153449970) has the molecular formula C15H11I2NO6 and a molecular weight of 555.06 g/mol. Its IUPAC name is (1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate.

Molecular Properties

Compound Name(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate
PubChem CID153449970
Molecular FormulaC15H11I2NO6
Molecular Weight555.06 g/mol
Exact Mass554.87
IUPAC Name(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate
SMILESO=C(ON1C(=O)C2C3CCC(O3)C2C1=O)c1c(I)ccc(I)c1O
InChIInChI=1S/C15H11I2NO6/c16-5-1-2-6(17)12(19)9(5)15(22)24-18-13(20)10-7-3-4-8(23-7)11(10)14(18)21/h1-2,7-8,10-11,19H,3-4H2
InChIKeyOYPCSPNZPYWBOM-UHFFFAOYSA-N
XLogP1.84
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.06
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate?
The IUPAC name of (1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate (CID 153449970) is (1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate.
What is the SMILES notation for (1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate?
The canonical SMILES for (1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate is O=C(ON1C(=O)C2C3CCC(O3)C2C1=O)c1c(I)ccc(I)c1O.
What is the InChIKey of (1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate?
The InChIKey is OYPCSPNZPYWBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11I2NO6/c16-5-1-2-6(17)12(19)9(5)15(22)24-18-13(20)10-7-3-4-8(23-7)11(10)14(18)21/h1-2,7-8,10-11,19H,3-4H2.
What are the key properties of (1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate?
(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate has a molecular weight of 555.06 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl) 2-hydroxy-3,6-diiodobenzoate is sourced from PubChem (CID 153449970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).