1,2,3-triiodobenzene

C12H6I6 — CID 139071365

IUPAC1,2,3-triiodobenzene
SMILESIc1cccc(I)c1I.Ic1cccc(I)c1I
InChIInChI=1S/2C6H3I3/c2*7-4-2-1-3-5(8)6(4)9/h2*1-3H
InChIKeyVLRNUIWZLFMYGE-UHFFFAOYSA-N
MW911.60 g/mol
LogP7.00
Rot. Bonds

About 1,2,3-triiodobenzene

1,2,3-triiodobenzene (PubChem CID 139071365) has the molecular formula C12H6I6 and a molecular weight of 911.60 g/mol. Its IUPAC name is 1,2,3-triiodobenzene.

Molecular Properties

Compound Name1,2,3-triiodobenzene
PubChem CID139071365
Molecular FormulaC12H6I6
Molecular Weight911.60 g/mol
Exact Mass911.47
IUPAC Name1,2,3-triiodobenzene
SMILESIc1cccc(I)c1I.Ic1cccc(I)c1I
InChIInChI=1S/2C6H3I3/c2*7-4-2-1-3-5(8)6(4)9/h2*1-3H
InChIKeyVLRNUIWZLFMYGE-UHFFFAOYSA-N
XLogP7.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.60
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-fluoro-2,3-diiodobenzene
CID 10958978
CID 155601413
CID 155601413
2-(2,6-diiodophenyl)-1,3-diiodobenzene
CID 91384938
1,2,3,4-tetraiodobenzene
CID 12465
1,2-diiodo-3-propan-2-ylbenzene
CID 154662791
(2,6-diiodophenyl)methanamine
CID 165176750
1,2-diiodobenzene;tetrahydrofluoride
CID 174612997
2-(2,3-diiodophenyl)ethanol
CID 155025803
1-iodo-2,3-dimethylbenzene;1,2-xylene
CID 175003744
2,3-diiodo-N,N-diphenylaniline
CID 66868227
1-(2,3-diiodophenyl)propan-2-one
CID 118847001
1,2-diiodo-3-(2-phenylethenyl)benzene
CID 70372286

Frequently Asked Questions

What is the IUPAC name of 1,2,3-triiodobenzene?
The IUPAC name of 1,2,3-triiodobenzene (CID 139071365) is 1,2,3-triiodobenzene.
What is the SMILES notation for 1,2,3-triiodobenzene?
The canonical SMILES for 1,2,3-triiodobenzene is Ic1cccc(I)c1I.Ic1cccc(I)c1I.
What is the InChIKey of 1,2,3-triiodobenzene?
The InChIKey is VLRNUIWZLFMYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H3I3/c2*7-4-2-1-3-5(8)6(4)9/h2*1-3H.
What are the key properties of 1,2,3-triiodobenzene?
1,2,3-triiodobenzene has a molecular weight of 911.60 g/mol, XLogP of 7.00, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-triiodobenzene is sourced from PubChem (CID 139071365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).