2-(iodomethyl)-6-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one

C10H13IO2 — CID 12028094

IUPAC2-(iodomethyl)-6-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESCC1CC(=O)C2=C(C1)OC(CI)C2
InChIInChI=1S/C10H13IO2/c1-6-2-9(12)8-4-7(5-11)13-10(8)3-6/h6-7H,2-5H2,1H3
InChIKeyCQGFPCIMTSQNEU-UHFFFAOYSA-N
MW292.12 g/mol
LogP2.46
Rot. Bonds1

About 2-(iodomethyl)-6-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one

2-(iodomethyl)-6-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (PubChem CID 12028094) has the molecular formula C10H13IO2 and a molecular weight of 292.12 g/mol. Its IUPAC name is 2-(iodomethyl)-6-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.

Molecular Properties

Compound Name2-(iodomethyl)-6-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
PubChem CID12028094
Molecular FormulaC10H13IO2
Molecular Weight292.12 g/mol
Exact Mass292.00
IUPAC Name2-(iodomethyl)-6-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESCC1CC(=O)C2=C(C1)OC(CI)C2
InChIInChI=1S/C10H13IO2/c1-6-2-9(12)8-4-7(5-11)13-10(8)3-6/h6-7H,2-5H2,1H3
InChIKeyCQGFPCIMTSQNEU-UHFFFAOYSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 2-(iodomethyl)-6-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The IUPAC name of 2-(iodomethyl)-6-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (CID 12028094) is 2-(iodomethyl)-6-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.
What is the SMILES notation for 2-(iodomethyl)-6-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The canonical SMILES for 2-(iodomethyl)-6-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is CC1CC(=O)C2=C(C1)OC(CI)C2.
What is the InChIKey of 2-(iodomethyl)-6-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The InChIKey is CQGFPCIMTSQNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IO2/c1-6-2-9(12)8-4-7(5-11)13-10(8)3-6/h6-7H,2-5H2,1H3.
What are the key properties of 2-(iodomethyl)-6-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
2-(iodomethyl)-6-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one has a molecular weight of 292.12 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(iodomethyl)-6-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is sourced from PubChem (CID 12028094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).