5-hydroxy-2-(3-iodophenyl)naphthalene-1,4-dione

C16H9IO3 — CID 164618238

IUPAC5-hydroxy-2-(3-iodophenyl)naphthalene-1,4-dione
SMILESO=C1C(c2cccc(I)c2)=CC(=O)c2c(O)cccc21
InChIInChI=1S/C16H9IO3/c17-10-4-1-3-9(7-10)12-8-14(19)15-11(16(12)20)5-2-6-13(15)18/h1-8,18H
InChIKeyOMNHETUTXPCQKF-UHFFFAOYSA-N
MW376.15 g/mol
LogP3.46
Rot. Bonds1

About 5-hydroxy-2-(3-iodophenyl)naphthalene-1,4-dione

5-hydroxy-2-(3-iodophenyl)naphthalene-1,4-dione (PubChem CID 164618238) has the molecular formula C16H9IO3 and a molecular weight of 376.15 g/mol. Its IUPAC name is 5-hydroxy-2-(3-iodophenyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name5-hydroxy-2-(3-iodophenyl)naphthalene-1,4-dione
PubChem CID164618238
Molecular FormulaC16H9IO3
Molecular Weight376.15 g/mol
Exact Mass375.96
IUPAC Name5-hydroxy-2-(3-iodophenyl)naphthalene-1,4-dione
SMILESO=C1C(c2cccc(I)c2)=CC(=O)c2c(O)cccc21
InChIInChI=1S/C16H9IO3/c17-10-4-1-3-9(7-10)12-8-14(19)15-11(16(12)20)5-2-6-13(15)18/h1-8,18H
InChIKeyOMNHETUTXPCQKF-UHFFFAOYSA-N
XLogP3.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.15
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(3-iodophenyl)naphthalene-1,4-dione?
The IUPAC name of 5-hydroxy-2-(3-iodophenyl)naphthalene-1,4-dione (CID 164618238) is 5-hydroxy-2-(3-iodophenyl)naphthalene-1,4-dione.
What is the SMILES notation for 5-hydroxy-2-(3-iodophenyl)naphthalene-1,4-dione?
The canonical SMILES for 5-hydroxy-2-(3-iodophenyl)naphthalene-1,4-dione is O=C1C(c2cccc(I)c2)=CC(=O)c2c(O)cccc21.
What is the InChIKey of 5-hydroxy-2-(3-iodophenyl)naphthalene-1,4-dione?
The InChIKey is OMNHETUTXPCQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9IO3/c17-10-4-1-3-9(7-10)12-8-14(19)15-11(16(12)20)5-2-6-13(15)18/h1-8,18H.
What are the key properties of 5-hydroxy-2-(3-iodophenyl)naphthalene-1,4-dione?
5-hydroxy-2-(3-iodophenyl)naphthalene-1,4-dione has a molecular weight of 376.15 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(3-iodophenyl)naphthalene-1,4-dione is sourced from PubChem (CID 164618238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).