1-iodo-3,4,7,8-tetrahydroisoquinoline

C9H10IN — CID 70994493

IUPAC1-iodo-3,4,7,8-tetrahydroisoquinoline
SMILESIC1=NCCC2=C1CCC=C2
InChIInChI=1S/C9H10IN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1,3H,2,4-6H2
InChIKeyGAQIROPDRJRKFD-UHFFFAOYSA-N
MW259.09 g/mol
LogP2.87
Rot. Bonds

About 1-iodo-3,4,7,8-tetrahydroisoquinoline

1-iodo-3,4,7,8-tetrahydroisoquinoline (PubChem CID 70994493) has the molecular formula C9H10IN and a molecular weight of 259.09 g/mol. Its IUPAC name is 1-iodo-3,4,7,8-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-iodo-3,4,7,8-tetrahydroisoquinoline
PubChem CID70994493
Molecular FormulaC9H10IN
Molecular Weight259.09 g/mol
Exact Mass258.99
IUPAC Name1-iodo-3,4,7,8-tetrahydroisoquinoline
SMILESIC1=NCCC2=C1CCC=C2
InChIInChI=1S/C9H10IN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1,3H,2,4-6H2
InChIKeyGAQIROPDRJRKFD-UHFFFAOYSA-N
XLogP2.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.09
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-3,4,7,8-tetrahydroisoquinoline?
The IUPAC name of 1-iodo-3,4,7,8-tetrahydroisoquinoline (CID 70994493) is 1-iodo-3,4,7,8-tetrahydroisoquinoline.
What is the SMILES notation for 1-iodo-3,4,7,8-tetrahydroisoquinoline?
The canonical SMILES for 1-iodo-3,4,7,8-tetrahydroisoquinoline is IC1=NCCC2=C1CCC=C2.
What is the InChIKey of 1-iodo-3,4,7,8-tetrahydroisoquinoline?
The InChIKey is GAQIROPDRJRKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10IN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1,3H,2,4-6H2.
What are the key properties of 1-iodo-3,4,7,8-tetrahydroisoquinoline?
1-iodo-3,4,7,8-tetrahydroisoquinoline has a molecular weight of 259.09 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3,4,7,8-tetrahydroisoquinoline is sourced from PubChem (CID 70994493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).