4-(iodomethyl)-4-methyl-1,3-benzodioxin-2-one

C10H9IO3 — CID 86245383

IUPAC4-(iodomethyl)-4-methyl-1,3-benzodioxin-2-one
SMILESCC1(CI)OC(=O)Oc2ccccc21
InChIInChI=1S/C10H9IO3/c1-10(6-11)7-4-2-3-5-8(7)13-9(12)14-10/h2-5H,6H2,1H3
InChIKeyFEMZSZGVBKQWDK-UHFFFAOYSA-N
MW304.08 g/mol
LogP2.87
Rot. Bonds1

About 4-(iodomethyl)-4-methyl-1,3-benzodioxin-2-one

4-(iodomethyl)-4-methyl-1,3-benzodioxin-2-one (PubChem CID 86245383) has the molecular formula C10H9IO3 and a molecular weight of 304.08 g/mol. Its IUPAC name is 4-(iodomethyl)-4-methyl-1,3-benzodioxin-2-one.

Molecular Properties

Compound Name4-(iodomethyl)-4-methyl-1,3-benzodioxin-2-one
PubChem CID86245383
Molecular FormulaC10H9IO3
Molecular Weight304.08 g/mol
Exact Mass303.96
IUPAC Name4-(iodomethyl)-4-methyl-1,3-benzodioxin-2-one
SMILESCC1(CI)OC(=O)Oc2ccccc21
InChIInChI=1S/C10H9IO3/c1-10(6-11)7-4-2-3-5-8(7)13-9(12)14-10/h2-5H,6H2,1H3
InChIKeyFEMZSZGVBKQWDK-UHFFFAOYSA-N
XLogP2.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.08
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-3-methyl-1-benzofuran-2-one
CID 86145781
4,6-dimethyl-4-phenyl-1,3-benzodioxin-2-one
CID 86245402
(4R)-4-ethyl-4-methyl-3H-chromen-2-one
CID 101434564
N,N,9-trimethylxanthen-9-amine
CID 68833214
(9-methylxanthen-9-yl)methanol
CID 57435258
9,9-diethylxanthene
CID 22447430
(4R)-4-methyl-5-methylidene-4-(2-phenylethyl)-1,3-dioxolan-2-one
CID 715850
4,6-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 70425072
ethane;2,2,3,3-tetramethyl-1-benzofuran
CID 144945453
3-(iodomethyl)-3-methyl-2H-chromen-4-one
CID 10590440
4-methyl-4-pentyl-3H-chromen-2-one
CID 13229905
2-(9-methylxanthen-9-yl)propanoic acid
CID 19419331

Frequently Asked Questions

What is the IUPAC name of 4-(iodomethyl)-4-methyl-1,3-benzodioxin-2-one?
The IUPAC name of 4-(iodomethyl)-4-methyl-1,3-benzodioxin-2-one (CID 86245383) is 4-(iodomethyl)-4-methyl-1,3-benzodioxin-2-one.
What is the SMILES notation for 4-(iodomethyl)-4-methyl-1,3-benzodioxin-2-one?
The canonical SMILES for 4-(iodomethyl)-4-methyl-1,3-benzodioxin-2-one is CC1(CI)OC(=O)Oc2ccccc21.
What is the InChIKey of 4-(iodomethyl)-4-methyl-1,3-benzodioxin-2-one?
The InChIKey is FEMZSZGVBKQWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IO3/c1-10(6-11)7-4-2-3-5-8(7)13-9(12)14-10/h2-5H,6H2,1H3.
What are the key properties of 4-(iodomethyl)-4-methyl-1,3-benzodioxin-2-one?
4-(iodomethyl)-4-methyl-1,3-benzodioxin-2-one has a molecular weight of 304.08 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(iodomethyl)-4-methyl-1,3-benzodioxin-2-one is sourced from PubChem (CID 86245383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).