7-iodo-3,4,5,6,7,8-hexahydroisoquinoline

C9H12IN — CID 174338554

IUPAC7-iodo-3,4,5,6,7,8-hexahydroisoquinoline
SMILESIC1CCC2=C(C=NCC2)C1
InChIInChI=1S/C9H12IN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h6,9H,1-5H2
InChIKeyVTNSNCXIAFKWJF-UHFFFAOYSA-N
MW261.11 g/mol
LogP2.74
Rot. Bonds

About 7-iodo-3,4,5,6,7,8-hexahydroisoquinoline

7-iodo-3,4,5,6,7,8-hexahydroisoquinoline (PubChem CID 174338554) has the molecular formula C9H12IN and a molecular weight of 261.11 g/mol. Its IUPAC name is 7-iodo-3,4,5,6,7,8-hexahydroisoquinoline.

Molecular Properties

Compound Name7-iodo-3,4,5,6,7,8-hexahydroisoquinoline
PubChem CID174338554
Molecular FormulaC9H12IN
Molecular Weight261.11 g/mol
Exact Mass261.00
IUPAC Name7-iodo-3,4,5,6,7,8-hexahydroisoquinoline
SMILESIC1CCC2=C(C=NCC2)C1
InChIInChI=1S/C9H12IN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h6,9H,1-5H2
InChIKeyVTNSNCXIAFKWJF-UHFFFAOYSA-N
XLogP2.74
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.11
LogP ≤ 52.74
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 7-iodo-3,4,5,6,7,8-hexahydroisoquinoline?
The IUPAC name of 7-iodo-3,4,5,6,7,8-hexahydroisoquinoline (CID 174338554) is 7-iodo-3,4,5,6,7,8-hexahydroisoquinoline.
What is the SMILES notation for 7-iodo-3,4,5,6,7,8-hexahydroisoquinoline?
The canonical SMILES for 7-iodo-3,4,5,6,7,8-hexahydroisoquinoline is IC1CCC2=C(C=NCC2)C1.
What is the InChIKey of 7-iodo-3,4,5,6,7,8-hexahydroisoquinoline?
The InChIKey is VTNSNCXIAFKWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h6,9H,1-5H2.
What are the key properties of 7-iodo-3,4,5,6,7,8-hexahydroisoquinoline?
7-iodo-3,4,5,6,7,8-hexahydroisoquinoline has a molecular weight of 261.11 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-3,4,5,6,7,8-hexahydroisoquinoline is sourced from PubChem (CID 174338554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).