[2-iodo-7a-(2-methoxyethyl)-1,3,4,5,6,7-hexahydroisoindol-3a-yl]methanol

C12H22INO2 — CID 155141612

IUPAC[2-iodo-7a-(2-methoxyethyl)-1,3,4,5,6,7-hexahydroisoindol-3a-yl]methanol
SMILESCOCCC12CCCCC1(CO)CN(I)C2
InChIInChI=1S/C12H22INO2/c1-16-7-6-11-4-2-3-5-12(11,10-15)9-14(13)8-11/h15H,2-10H2,1H3
InChIKeySZPWRMZFNZNELQ-UHFFFAOYSA-N
MW339.22 g/mol
LogP2.23
Rot. Bonds4

About [2-iodo-7a-(2-methoxyethyl)-1,3,4,5,6,7-hexahydroisoindol-3a-yl]methanol

[2-iodo-7a-(2-methoxyethyl)-1,3,4,5,6,7-hexahydroisoindol-3a-yl]methanol (PubChem CID 155141612) has the molecular formula C12H22INO2 and a molecular weight of 339.22 g/mol. Its IUPAC name is [2-iodo-7a-(2-methoxyethyl)-1,3,4,5,6,7-hexahydroisoindol-3a-yl]methanol.

Molecular Properties

Compound Name[2-iodo-7a-(2-methoxyethyl)-1,3,4,5,6,7-hexahydroisoindol-3a-yl]methanol
PubChem CID155141612
Molecular FormulaC12H22INO2
Molecular Weight339.22 g/mol
Exact Mass339.07
IUPAC Name[2-iodo-7a-(2-methoxyethyl)-1,3,4,5,6,7-hexahydroisoindol-3a-yl]methanol
SMILESCOCCC12CCCCC1(CO)CN(I)C2
InChIInChI=1S/C12H22INO2/c1-16-7-6-11-4-2-3-5-12(11,10-15)9-14(13)8-11/h15H,2-10H2,1H3
InChIKeySZPWRMZFNZNELQ-UHFFFAOYSA-N
XLogP2.23
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-iodo-7a-(2-methoxyethyl)-1,3,4,5,6,7-hexahydroisoindol-3a-yl]methanol?
The IUPAC name of [2-iodo-7a-(2-methoxyethyl)-1,3,4,5,6,7-hexahydroisoindol-3a-yl]methanol (CID 155141612) is [2-iodo-7a-(2-methoxyethyl)-1,3,4,5,6,7-hexahydroisoindol-3a-yl]methanol.
What is the SMILES notation for [2-iodo-7a-(2-methoxyethyl)-1,3,4,5,6,7-hexahydroisoindol-3a-yl]methanol?
The canonical SMILES for [2-iodo-7a-(2-methoxyethyl)-1,3,4,5,6,7-hexahydroisoindol-3a-yl]methanol is COCCC12CCCCC1(CO)CN(I)C2.
What is the InChIKey of [2-iodo-7a-(2-methoxyethyl)-1,3,4,5,6,7-hexahydroisoindol-3a-yl]methanol?
The InChIKey is SZPWRMZFNZNELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22INO2/c1-16-7-6-11-4-2-3-5-12(11,10-15)9-14(13)8-11/h15H,2-10H2,1H3.
What are the key properties of [2-iodo-7a-(2-methoxyethyl)-1,3,4,5,6,7-hexahydroisoindol-3a-yl]methanol?
[2-iodo-7a-(2-methoxyethyl)-1,3,4,5,6,7-hexahydroisoindol-3a-yl]methanol has a molecular weight of 339.22 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-iodo-7a-(2-methoxyethyl)-1,3,4,5,6,7-hexahydroisoindol-3a-yl]methanol is sourced from PubChem (CID 155141612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).