1-iodo-4a,8a-dihydroisoquinoline

C9H8IN — CID 70994202

IUPAC1-iodo-4a,8a-dihydroisoquinoline
SMILESIC1=NC=CC2C=CC=CC12
InChIInChI=1S/C9H8IN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-8H
InChIKeyIRYSKTBAPSOLOD-UHFFFAOYSA-N
MW257.07 g/mol
LogP2.71
Rot. Bonds

About 1-iodo-4a,8a-dihydroisoquinoline

1-iodo-4a,8a-dihydroisoquinoline (PubChem CID 70994202) has the molecular formula C9H8IN and a molecular weight of 257.07 g/mol. Its IUPAC name is 1-iodo-4a,8a-dihydroisoquinoline.

Molecular Properties

Compound Name1-iodo-4a,8a-dihydroisoquinoline
PubChem CID70994202
Molecular FormulaC9H8IN
Molecular Weight257.07 g/mol
Exact Mass256.97
IUPAC Name1-iodo-4a,8a-dihydroisoquinoline
SMILESIC1=NC=CC2C=CC=CC12
InChIInChI=1S/C9H8IN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-8H
InChIKeyIRYSKTBAPSOLOD-UHFFFAOYSA-N
XLogP2.71
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.07
LogP ≤ 52.71
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-4a,8a-dihydroisoquinoline?
The IUPAC name of 1-iodo-4a,8a-dihydroisoquinoline (CID 70994202) is 1-iodo-4a,8a-dihydroisoquinoline.
What is the SMILES notation for 1-iodo-4a,8a-dihydroisoquinoline?
The canonical SMILES for 1-iodo-4a,8a-dihydroisoquinoline is IC1=NC=CC2C=CC=CC12.
What is the InChIKey of 1-iodo-4a,8a-dihydroisoquinoline?
The InChIKey is IRYSKTBAPSOLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8IN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-8H.
What are the key properties of 1-iodo-4a,8a-dihydroisoquinoline?
1-iodo-4a,8a-dihydroisoquinoline has a molecular weight of 257.07 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4a,8a-dihydroisoquinoline is sourced from PubChem (CID 70994202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).