1,2,3-triiodo-4,6-dimethyl-5-nitrobenzene

C8H6I3NO2 — CID 139820318

IUPAC1,2,3-triiodo-4,6-dimethyl-5-nitrobenzene
SMILESCc1c(I)c(I)c(I)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H6I3NO2/c1-3-5(9)7(11)6(10)4(2)8(3)12(13)14/h1-2H3
InChIKeyFUKKWKAOXYPWJI-UHFFFAOYSA-N
MW528.85 g/mol
LogP4.03
Rot. Bonds1

About 1,2,3-triiodo-4,6-dimethyl-5-nitrobenzene

1,2,3-triiodo-4,6-dimethyl-5-nitrobenzene (PubChem CID 139820318) has the molecular formula C8H6I3NO2 and a molecular weight of 528.85 g/mol. Its IUPAC name is 1,2,3-triiodo-4,6-dimethyl-5-nitrobenzene.

Molecular Properties

Compound Name1,2,3-triiodo-4,6-dimethyl-5-nitrobenzene
PubChem CID139820318
Molecular FormulaC8H6I3NO2
Molecular Weight528.85 g/mol
Exact Mass528.75
IUPAC Name1,2,3-triiodo-4,6-dimethyl-5-nitrobenzene
SMILESCc1c(I)c(I)c(I)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H6I3NO2/c1-3-5(9)7(11)6(10)4(2)8(3)12(13)14/h1-2H3
InChIKeyFUKKWKAOXYPWJI-UHFFFAOYSA-N
XLogP4.03
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.85
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,2,3-triiodo-4,6-dimethyl-5-nitrobenzene with MolForge

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

Launch Full Analysis

Related Compounds

5-iodo-1,3-dimethyl-2-nitrobenzene
CID 11311944
1-bromo-5-fluoro-4-iodo-2-methyl-3-nitrobenzene
CID 87222672
lithium 2,4,6-trimethyl-3,5-dinitrobenzenesulfonate
CID 101305384
1,3,5-trifluoro-2-methyl-4,6-dinitrobenzene
CID 53429897
1,2,4,5-tetrafluoro-3-iodo-6-nitrobenzene
CID 23234800
2,5-diiodo-4,6-dinitrobenzene-1,3-diol
CID 163856677
1-methoxy-2,3,4,6-tetramethyl-5-nitrobenzene
CID 20644944
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
2,4,5-trimethyl-3,6-dinitrobenzenesulfonic acid
CID 12922890
1-(chloromethyl)-2,3,4,6-tetramethyl-5-nitrobenzene
CID 15211999
1-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3,5-dimethyl-2,4,6-trinitrobenzene
CID 169444450
2,4,5-trimethyl-3-nitroaniline
CID 826113

Frequently Asked Questions

What is the IUPAC name of 1,2,3-triiodo-4,6-dimethyl-5-nitrobenzene?
The IUPAC name of 1,2,3-triiodo-4,6-dimethyl-5-nitrobenzene (CID 139820318) is 1,2,3-triiodo-4,6-dimethyl-5-nitrobenzene.
What is the SMILES notation for 1,2,3-triiodo-4,6-dimethyl-5-nitrobenzene?
The canonical SMILES for 1,2,3-triiodo-4,6-dimethyl-5-nitrobenzene is Cc1c(I)c(I)c(I)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1,2,3-triiodo-4,6-dimethyl-5-nitrobenzene?
The InChIKey is FUKKWKAOXYPWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6I3NO2/c1-3-5(9)7(11)6(10)4(2)8(3)12(13)14/h1-2H3.
What are the key properties of 1,2,3-triiodo-4,6-dimethyl-5-nitrobenzene?
1,2,3-triiodo-4,6-dimethyl-5-nitrobenzene has a molecular weight of 528.85 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-triiodo-4,6-dimethyl-5-nitrobenzene is sourced from PubChem (CID 139820318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).