5-chloro-2-(iodomethyl)-2,3-dihydro-1-benzofuran

C9H8ClIO — CID 23636320

IUPAC5-chloro-2-(iodomethyl)-2,3-dihydro-1-benzofuran
SMILESClc1ccc2c(c1)CC(CI)O2
InChIInChI=1S/C9H8ClIO/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-3,8H,4-5H2
InChIKeyKIMDXFYHPYQWPB-UHFFFAOYSA-N
MW294.52 g/mol
LogP3.08
Rot. Bonds1

About 5-chloro-2-(iodomethyl)-2,3-dihydro-1-benzofuran

5-chloro-2-(iodomethyl)-2,3-dihydro-1-benzofuran (PubChem CID 23636320) has the molecular formula C9H8ClIO and a molecular weight of 294.52 g/mol. Its IUPAC name is 5-chloro-2-(iodomethyl)-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-chloro-2-(iodomethyl)-2,3-dihydro-1-benzofuran
PubChem CID23636320
Molecular FormulaC9H8ClIO
Molecular Weight294.52 g/mol
Exact Mass293.93
IUPAC Name5-chloro-2-(iodomethyl)-2,3-dihydro-1-benzofuran
SMILESClc1ccc2c(c1)CC(CI)O2
InChIInChI=1S/C9H8ClIO/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-3,8H,4-5H2
InChIKeyKIMDXFYHPYQWPB-UHFFFAOYSA-N
XLogP3.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.52
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-chloro-2-(iodomethyl)-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-chloro-2-(iodomethyl)-2,3-dihydro-1-benzofuran (CID 23636320) is 5-chloro-2-(iodomethyl)-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-chloro-2-(iodomethyl)-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-chloro-2-(iodomethyl)-2,3-dihydro-1-benzofuran is Clc1ccc2c(c1)CC(CI)O2.
What is the InChIKey of 5-chloro-2-(iodomethyl)-2,3-dihydro-1-benzofuran?
The InChIKey is KIMDXFYHPYQWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClIO/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-3,8H,4-5H2.
What are the key properties of 5-chloro-2-(iodomethyl)-2,3-dihydro-1-benzofuran?
5-chloro-2-(iodomethyl)-2,3-dihydro-1-benzofuran has a molecular weight of 294.52 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(iodomethyl)-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 23636320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).