2-(iodomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran

C9H15IO — CID 13397002

IUPAC2-(iodomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
SMILESICC1CC2CCCCC2O1
InChIInChI=1S/C9H15IO/c10-6-8-5-7-3-1-2-4-9(7)11-8/h7-9H,1-6H2
InChIKeyBEGLGHHJJMBSRC-UHFFFAOYSA-N
MW266.12 g/mol
LogP2.77
Rot. Bonds1

About 2-(iodomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran

2-(iodomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran (PubChem CID 13397002) has the molecular formula C9H15IO and a molecular weight of 266.12 g/mol. Its IUPAC name is 2-(iodomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran.

Molecular Properties

Compound Name2-(iodomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
PubChem CID13397002
Molecular FormulaC9H15IO
Molecular Weight266.12 g/mol
Exact Mass266.02
IUPAC Name2-(iodomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
SMILESICC1CC2CCCCC2O1
InChIInChI=1S/C9H15IO/c10-6-8-5-7-3-1-2-4-9(7)11-8/h7-9H,1-6H2
InChIKeyBEGLGHHJJMBSRC-UHFFFAOYSA-N
XLogP2.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.12
LogP ≤ 52.77
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 2-(iodomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The IUPAC name of 2-(iodomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran (CID 13397002) is 2-(iodomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran.
What is the SMILES notation for 2-(iodomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The canonical SMILES for 2-(iodomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran is ICC1CC2CCCCC2O1.
What is the InChIKey of 2-(iodomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The InChIKey is BEGLGHHJJMBSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15IO/c10-6-8-5-7-3-1-2-4-9(7)11-8/h7-9H,1-6H2.
What are the key properties of 2-(iodomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
2-(iodomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran has a molecular weight of 266.12 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(iodomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran is sourced from PubChem (CID 13397002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).