9-hydroxy-2-(iodomethyl)-3,3-dimethyl-2H-benzo[g][1]benzofuran-4,5-dione

C15H13IO4 — CID 90671222

IUPAC9-hydroxy-2-(iodomethyl)-3,3-dimethyl-2H-benzo[g][1]benzofuran-4,5-dione
SMILESCC1(C)C2=C(OC1CI)c1c(O)cccc1C(=O)C2=O
InChIInChI=1S/C15H13IO4/c1-15(2)9(6-16)20-14-10-7(4-3-5-8(10)17)12(18)13(19)11(14)15/h3-5,9,17H,6H2,1-2H3
InChIKeyAXRFTCBSAQXVKT-UHFFFAOYSA-N
MW384.17 g/mol
LogP2.73
Rot. Bonds1

About 9-hydroxy-2-(iodomethyl)-3,3-dimethyl-2H-benzo[g][1]benzofuran-4,5-dione

9-hydroxy-2-(iodomethyl)-3,3-dimethyl-2H-benzo[g][1]benzofuran-4,5-dione (PubChem CID 90671222) has the molecular formula C15H13IO4 and a molecular weight of 384.17 g/mol. Its IUPAC name is 9-hydroxy-2-(iodomethyl)-3,3-dimethyl-2H-benzo[g][1]benzofuran-4,5-dione.

Molecular Properties

Compound Name9-hydroxy-2-(iodomethyl)-3,3-dimethyl-2H-benzo[g][1]benzofuran-4,5-dione
PubChem CID90671222
Molecular FormulaC15H13IO4
Molecular Weight384.17 g/mol
Exact Mass383.99
IUPAC Name9-hydroxy-2-(iodomethyl)-3,3-dimethyl-2H-benzo[g][1]benzofuran-4,5-dione
SMILESCC1(C)C2=C(OC1CI)c1c(O)cccc1C(=O)C2=O
InChIInChI=1S/C15H13IO4/c1-15(2)9(6-16)20-14-10-7(4-3-5-8(10)17)12(18)13(19)11(14)15/h3-5,9,17H,6H2,1-2H3
InChIKeyAXRFTCBSAQXVKT-UHFFFAOYSA-N
XLogP2.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.17
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-2-(iodomethyl)-3,3-dimethyl-2H-benzo[g][1]benzofuran-4,5-dione?
The IUPAC name of 9-hydroxy-2-(iodomethyl)-3,3-dimethyl-2H-benzo[g][1]benzofuran-4,5-dione (CID 90671222) is 9-hydroxy-2-(iodomethyl)-3,3-dimethyl-2H-benzo[g][1]benzofuran-4,5-dione.
What is the SMILES notation for 9-hydroxy-2-(iodomethyl)-3,3-dimethyl-2H-benzo[g][1]benzofuran-4,5-dione?
The canonical SMILES for 9-hydroxy-2-(iodomethyl)-3,3-dimethyl-2H-benzo[g][1]benzofuran-4,5-dione is CC1(C)C2=C(OC1CI)c1c(O)cccc1C(=O)C2=O.
What is the InChIKey of 9-hydroxy-2-(iodomethyl)-3,3-dimethyl-2H-benzo[g][1]benzofuran-4,5-dione?
The InChIKey is AXRFTCBSAQXVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IO4/c1-15(2)9(6-16)20-14-10-7(4-3-5-8(10)17)12(18)13(19)11(14)15/h3-5,9,17H,6H2,1-2H3.
What are the key properties of 9-hydroxy-2-(iodomethyl)-3,3-dimethyl-2H-benzo[g][1]benzofuran-4,5-dione?
9-hydroxy-2-(iodomethyl)-3,3-dimethyl-2H-benzo[g][1]benzofuran-4,5-dione has a molecular weight of 384.17 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-2-(iodomethyl)-3,3-dimethyl-2H-benzo[g][1]benzofuran-4,5-dione is sourced from PubChem (CID 90671222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).