(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-hydroxy-3,6-diiodobenzoate

C16H11I2NO5 — CID 146370560

IUPAC(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-hydroxy-3,6-diiodobenzoate
SMILESO=C(ON1C(=O)C2C3C=CC(C3)C2C1=O)c1c(I)ccc(I)c1O
InChIInChI=1S/C16H11I2NO5/c17-8-3-4-9(18)13(20)12(8)16(23)24-19-14(21)10-6-1-2-7(5-6)11(10)15(19)22/h1-4,6-7,10-11,20H,5H2
InChIKeyRBGHOZPTKBEPEN-UHFFFAOYSA-N
MW551.07 g/mol
LogP2.48
Rot. Bonds2

About (3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-hydroxy-3,6-diiodobenzoate

(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-hydroxy-3,6-diiodobenzoate (PubChem CID 146370560) has the molecular formula C16H11I2NO5 and a molecular weight of 551.07 g/mol. Its IUPAC name is (3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-hydroxy-3,6-diiodobenzoate.

Molecular Properties

Compound Name(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-hydroxy-3,6-diiodobenzoate
PubChem CID146370560
Molecular FormulaC16H11I2NO5
Molecular Weight551.07 g/mol
Exact Mass550.87
IUPAC Name(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-hydroxy-3,6-diiodobenzoate
SMILESO=C(ON1C(=O)C2C3C=CC(C3)C2C1=O)c1c(I)ccc(I)c1O
InChIInChI=1S/C16H11I2NO5/c17-8-3-4-9(18)13(20)12(8)16(23)24-19-14(21)10-6-1-2-7(5-6)11(10)15(19)22/h1-4,6-7,10-11,20H,5H2
InChIKeyRBGHOZPTKBEPEN-UHFFFAOYSA-N
XLogP2.48
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.07
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-hydroxy-3,6-diiodobenzoate?
The IUPAC name of (3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-hydroxy-3,6-diiodobenzoate (CID 146370560) is (3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-hydroxy-3,6-diiodobenzoate.
What is the SMILES notation for (3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-hydroxy-3,6-diiodobenzoate?
The canonical SMILES for (3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-hydroxy-3,6-diiodobenzoate is O=C(ON1C(=O)C2C3C=CC(C3)C2C1=O)c1c(I)ccc(I)c1O.
What is the InChIKey of (3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-hydroxy-3,6-diiodobenzoate?
The InChIKey is RBGHOZPTKBEPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11I2NO5/c17-8-3-4-9(18)13(20)12(8)16(23)24-19-14(21)10-6-1-2-7(5-6)11(10)15(19)22/h1-4,6-7,10-11,20H,5H2.
What are the key properties of (3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-hydroxy-3,6-diiodobenzoate?
(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-hydroxy-3,6-diiodobenzoate has a molecular weight of 551.07 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) 2-hydroxy-3,6-diiodobenzoate is sourced from PubChem (CID 146370560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).