Iobenguane I-123

C8H10IN3 — CID 135326

IUPAC2-[(3-(123I)iodophenyl)methyl]guanidine
SMILESC1=CC(=CC(=C1)[123I])CN=C(N)N
InChIInChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)/i9-4
InChIKeyPDWUPXJEEYOOTR-IUAIQHPESA-N
MW271.09 g/mol
LogP1.00
Rot. Bonds2

About Iobenguane I-123

Iobenguane I-123 (PubChem CID 135326) has the molecular formula C8H10IN3 and a molecular weight of 271.09 g/mol. Its IUPAC name is 2-[(3-(123I)iodophenyl)methyl]guanidine.

Molecular Properties

Compound NameIobenguane I-123
PubChem CID135326
Molecular FormulaC8H10IN3
Molecular Weight271.09 g/mol
Exact Mass270.99
IUPAC Name2-[(3-(123I)iodophenyl)methyl]guanidine
SMILESC1=CC(=CC(=C1)[123I])CN=C(N)N
InChIInChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)/i9-4
InChIKeyPDWUPXJEEYOOTR-IUAIQHPESA-N
XLogP1.00
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity166

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.09
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Iobenguane I-123?
The IUPAC name of Iobenguane I-123 (CID 135326) is 2-[(3-(123I)iodophenyl)methyl]guanidine.
What is the SMILES notation for Iobenguane I-123?
The canonical SMILES for Iobenguane I-123 is C1=CC(=CC(=C1)[123I])CN=C(N)N.
What is the InChIKey of Iobenguane I-123?
The InChIKey is PDWUPXJEEYOOTR-IUAIQHPESA-N. The full InChI is InChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)/i9-4.
What are the key properties of Iobenguane I-123?
Iobenguane I-123 has a molecular weight of 271.09 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for Iobenguane I-123 is sourced from PubChem (CID 135326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).