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

C10H13IO2 — CID 11323777

IUPAC2-(iodomethyl)-2-methyl-3,5,6,7-tetrahydro-1-benzofuran-4-one
SMILESCC1(CI)CC2=C(CCCC2=O)O1
InChIInChI=1S/C10H13IO2/c1-10(6-11)5-7-8(12)3-2-4-9(7)13-10/h2-6H2,1H3
InChIKeyGCAQSCJCGQUXII-UHFFFAOYSA-N
MW292.12 g/mol
LogP2.61
Rot. Bonds1

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

2-(iodomethyl)-2-methyl-3,5,6,7-tetrahydro-1-benzofuran-4-one (PubChem CID 11323777) has the molecular formula C10H13IO2 and a molecular weight of 292.12 g/mol. Its IUPAC name is 2-(iodomethyl)-2-methyl-3,5,6,7-tetrahydro-1-benzofuran-4-one.

Molecular Properties

Compound Name2-(iodomethyl)-2-methyl-3,5,6,7-tetrahydro-1-benzofuran-4-one
PubChem CID11323777
Molecular FormulaC10H13IO2
Molecular Weight292.12 g/mol
Exact Mass292.00
IUPAC Name2-(iodomethyl)-2-methyl-3,5,6,7-tetrahydro-1-benzofuran-4-one
SMILESCC1(CI)CC2=C(CCCC2=O)O1
InChIInChI=1S/C10H13IO2/c1-10(6-11)5-7-8(12)3-2-4-9(7)13-10/h2-6H2,1H3
InChIKeyGCAQSCJCGQUXII-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
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)-2-methyl-3,5,6,7-tetrahydro-1-benzofuran-4-one?
The IUPAC name of 2-(iodomethyl)-2-methyl-3,5,6,7-tetrahydro-1-benzofuran-4-one (CID 11323777) is 2-(iodomethyl)-2-methyl-3,5,6,7-tetrahydro-1-benzofuran-4-one.
What is the SMILES notation for 2-(iodomethyl)-2-methyl-3,5,6,7-tetrahydro-1-benzofuran-4-one?
The canonical SMILES for 2-(iodomethyl)-2-methyl-3,5,6,7-tetrahydro-1-benzofuran-4-one is CC1(CI)CC2=C(CCCC2=O)O1.
What is the InChIKey of 2-(iodomethyl)-2-methyl-3,5,6,7-tetrahydro-1-benzofuran-4-one?
The InChIKey is GCAQSCJCGQUXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IO2/c1-10(6-11)5-7-8(12)3-2-4-9(7)13-10/h2-6H2,1H3.
What are the key properties of 2-(iodomethyl)-2-methyl-3,5,6,7-tetrahydro-1-benzofuran-4-one?
2-(iodomethyl)-2-methyl-3,5,6,7-tetrahydro-1-benzofuran-4-one has a molecular weight of 292.12 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(iodomethyl)-2-methyl-3,5,6,7-tetrahydro-1-benzofuran-4-one is sourced from PubChem (CID 11323777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).