1-[7a-(iodomethyl)-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7-yl]propan-2-one

C12H19IO2 — CID 174871350

IUPAC1-[7a-(iodomethyl)-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7-yl]propan-2-one
SMILESCC(=O)CC1CCCC2CCOC21CI
InChIInChI=1S/C12H19IO2/c1-9(14)7-11-4-2-3-10-5-6-15-12(10,11)8-13/h10-11H,2-8H2,1H3
InChIKeyJMFZPVRTLHMEPN-UHFFFAOYSA-N
MW322.19 g/mol
LogP2.98
Rot. Bonds3

About 1-[7a-(iodomethyl)-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7-yl]propan-2-one

1-[7a-(iodomethyl)-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7-yl]propan-2-one (PubChem CID 174871350) has the molecular formula C12H19IO2 and a molecular weight of 322.19 g/mol. Its IUPAC name is 1-[7a-(iodomethyl)-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7-yl]propan-2-one.

Molecular Properties

Compound Name1-[7a-(iodomethyl)-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7-yl]propan-2-one
PubChem CID174871350
Molecular FormulaC12H19IO2
Molecular Weight322.19 g/mol
Exact Mass322.04
IUPAC Name1-[7a-(iodomethyl)-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7-yl]propan-2-one
SMILESCC(=O)CC1CCCC2CCOC21CI
InChIInChI=1S/C12H19IO2/c1-9(14)7-11-4-2-3-10-5-6-15-12(10,11)8-13/h10-11H,2-8H2,1H3
InChIKeyJMFZPVRTLHMEPN-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 52.98
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 1-[7a-(iodomethyl)-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7-yl]propan-2-one?
The IUPAC name of 1-[7a-(iodomethyl)-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7-yl]propan-2-one (CID 174871350) is 1-[7a-(iodomethyl)-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7-yl]propan-2-one.
What is the SMILES notation for 1-[7a-(iodomethyl)-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7-yl]propan-2-one?
The canonical SMILES for 1-[7a-(iodomethyl)-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7-yl]propan-2-one is CC(=O)CC1CCCC2CCOC21CI.
What is the InChIKey of 1-[7a-(iodomethyl)-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7-yl]propan-2-one?
The InChIKey is JMFZPVRTLHMEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IO2/c1-9(14)7-11-4-2-3-10-5-6-15-12(10,11)8-13/h10-11H,2-8H2,1H3.
What are the key properties of 1-[7a-(iodomethyl)-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7-yl]propan-2-one?
1-[7a-(iodomethyl)-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7-yl]propan-2-one has a molecular weight of 322.19 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7a-(iodomethyl)-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-7-yl]propan-2-one is sourced from PubChem (CID 174871350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).