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

C9H10IN — CID 70994318

IUPAC1-iodo-4a,7,8,8a-tetrahydroisoquinoline
SMILESIC1=NC=CC2C=CCCC12
InChIInChI=1S/C9H10IN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1,3,5-8H,2,4H2
InChIKeySFHKBYXJWFIEDE-UHFFFAOYSA-N
MW259.09 g/mol
LogP2.93
Rot. Bonds

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

1-iodo-4a,7,8,8a-tetrahydroisoquinoline (PubChem CID 70994318) has the molecular formula C9H10IN and a molecular weight of 259.09 g/mol. Its IUPAC name is 1-iodo-4a,7,8,8a-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-iodo-4a,7,8,8a-tetrahydroisoquinoline
PubChem CID70994318
Molecular FormulaC9H10IN
Molecular Weight259.09 g/mol
Exact Mass258.99
IUPAC Name1-iodo-4a,7,8,8a-tetrahydroisoquinoline
SMILESIC1=NC=CC2C=CCCC12
InChIInChI=1S/C9H10IN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1,3,5-8H,2,4H2
InChIKeySFHKBYXJWFIEDE-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-iodo-4a,7,8,8a-tetrahydroisoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-iodo-4a,7,8,8a-tetrahydroisoquinoline?
The IUPAC name of 1-iodo-4a,7,8,8a-tetrahydroisoquinoline (CID 70994318) is 1-iodo-4a,7,8,8a-tetrahydroisoquinoline.
What is the SMILES notation for 1-iodo-4a,7,8,8a-tetrahydroisoquinoline?
The canonical SMILES for 1-iodo-4a,7,8,8a-tetrahydroisoquinoline is IC1=NC=CC2C=CCCC12.
What is the InChIKey of 1-iodo-4a,7,8,8a-tetrahydroisoquinoline?
The InChIKey is SFHKBYXJWFIEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10IN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1,3,5-8H,2,4H2.
What are the key properties of 1-iodo-4a,7,8,8a-tetrahydroisoquinoline?
1-iodo-4a,7,8,8a-tetrahydroisoquinoline has a molecular weight of 259.09 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4a,7,8,8a-tetrahydroisoquinoline is sourced from PubChem (CID 70994318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).