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

C15H13IO4 — CID 46885664

IUPAC8-hydroxy-2-(iodomethyl)-3,3-dimethyl-2H-benzo[f][1]benzofuran-4,9-dione
SMILESCC1(C)C2=C(OC1CI)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C15H13IO4/c1-15(2)9(6-16)20-14-11(15)12(18)7-4-3-5-8(17)10(7)13(14)19/h3-5,9,17H,6H2,1-2H3
InChIKeyMXSCKQOKGKLBPY-UHFFFAOYSA-N
MW384.17 g/mol
LogP2.89
Rot. Bonds1

About 8-hydroxy-2-(iodomethyl)-3,3-dimethyl-2H-benzo[f][1]benzofuran-4,9-dione

8-hydroxy-2-(iodomethyl)-3,3-dimethyl-2H-benzo[f][1]benzofuran-4,9-dione (PubChem CID 46885664) has the molecular formula C15H13IO4 and a molecular weight of 384.17 g/mol. Its IUPAC name is 8-hydroxy-2-(iodomethyl)-3,3-dimethyl-2H-benzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name8-hydroxy-2-(iodomethyl)-3,3-dimethyl-2H-benzo[f][1]benzofuran-4,9-dione
PubChem CID46885664
Molecular FormulaC15H13IO4
Molecular Weight384.17 g/mol
Exact Mass383.99
IUPAC Name8-hydroxy-2-(iodomethyl)-3,3-dimethyl-2H-benzo[f][1]benzofuran-4,9-dione
SMILESCC1(C)C2=C(OC1CI)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C15H13IO4/c1-15(2)9(6-16)20-14-11(15)12(18)7-4-3-5-8(17)10(7)13(14)19/h3-5,9,17H,6H2,1-2H3
InChIKeyMXSCKQOKGKLBPY-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-2-(iodomethyl)-3,3-dimethyl-2H-benzo[f][1]benzofuran-4,9-dione?
The IUPAC name of 8-hydroxy-2-(iodomethyl)-3,3-dimethyl-2H-benzo[f][1]benzofuran-4,9-dione (CID 46885664) is 8-hydroxy-2-(iodomethyl)-3,3-dimethyl-2H-benzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for 8-hydroxy-2-(iodomethyl)-3,3-dimethyl-2H-benzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for 8-hydroxy-2-(iodomethyl)-3,3-dimethyl-2H-benzo[f][1]benzofuran-4,9-dione is CC1(C)C2=C(OC1CI)C(=O)c1c(O)cccc1C2=O.
What is the InChIKey of 8-hydroxy-2-(iodomethyl)-3,3-dimethyl-2H-benzo[f][1]benzofuran-4,9-dione?
The InChIKey is MXSCKQOKGKLBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IO4/c1-15(2)9(6-16)20-14-11(15)12(18)7-4-3-5-8(17)10(7)13(14)19/h3-5,9,17H,6H2,1-2H3.
What are the key properties of 8-hydroxy-2-(iodomethyl)-3,3-dimethyl-2H-benzo[f][1]benzofuran-4,9-dione?
8-hydroxy-2-(iodomethyl)-3,3-dimethyl-2H-benzo[f][1]benzofuran-4,9-dione has a molecular weight of 384.17 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-2-(iodomethyl)-3,3-dimethyl-2H-benzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 46885664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).