1-nitro-4-(1,2,2-triiodoethenyl)benzene

C8H4I3NO2 — CID 3671977

IUPAC1-nitro-4-(1,2,2-triiodoethenyl)benzene
SMILESO=[N+]([O-])c1ccc(C(I)=C(I)I)cc1
InChIInChI=1S/C8H4I3NO2/c9-7(8(10)11)5-1-3-6(4-2-5)12(13)14/h1-4H
InChIKeyYMYCFUWHZSYMEB-UHFFFAOYSA-N
MW526.84 g/mol
LogP4.53
Rot. Bonds2

About 1-nitro-4-(1,2,2-triiodoethenyl)benzene

1-nitro-4-(1,2,2-triiodoethenyl)benzene (PubChem CID 3671977) has the molecular formula C8H4I3NO2 and a molecular weight of 526.84 g/mol. Its IUPAC name is 1-nitro-4-(1,2,2-triiodoethenyl)benzene.

Molecular Properties

Compound Name1-nitro-4-(1,2,2-triiodoethenyl)benzene
PubChem CID3671977
Molecular FormulaC8H4I3NO2
Molecular Weight526.84 g/mol
Exact Mass526.74
IUPAC Name1-nitro-4-(1,2,2-triiodoethenyl)benzene
SMILESO=[N+]([O-])c1ccc(C(I)=C(I)I)cc1
InChIInChI=1S/C8H4I3NO2/c9-7(8(10)11)5-1-3-6(4-2-5)12(13)14/h1-4H
InChIKeyYMYCFUWHZSYMEB-UHFFFAOYSA-N
XLogP4.53
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.84
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-nitrophenyl)ethenethiol
CID 175251308
1-[(Z)-1,2-dibromo-2-(4-nitrophenyl)ethenyl]-4-nitrobenzene
CID 10387830
4-nitrobenzoate;vanadium
CID 172712620
potassium;hydride;4-nitrobenzenecarbothioic S-acid
CID 173400716
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
cesium;hydride;4-nitrobenzoic acid
CID 174438488
1-(1-fluoroethenyl)-4-nitrobenzene
CID 11205987
[chloro-(4-nitrophenyl)methylidene]phosphane
CID 142232880
4-nitrophenol
CID 88714583
1,4-dinitrobenzene;nitrous acid
CID 174371180
4-nitrobenzenesulfonic acid
CID 160847002
N-formyl-4-nitrobenzamide
CID 12550339

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-(1,2,2-triiodoethenyl)benzene?
The IUPAC name of 1-nitro-4-(1,2,2-triiodoethenyl)benzene (CID 3671977) is 1-nitro-4-(1,2,2-triiodoethenyl)benzene.
What is the SMILES notation for 1-nitro-4-(1,2,2-triiodoethenyl)benzene?
The canonical SMILES for 1-nitro-4-(1,2,2-triiodoethenyl)benzene is O=[N+]([O-])c1ccc(C(I)=C(I)I)cc1.
What is the InChIKey of 1-nitro-4-(1,2,2-triiodoethenyl)benzene?
The InChIKey is YMYCFUWHZSYMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4I3NO2/c9-7(8(10)11)5-1-3-6(4-2-5)12(13)14/h1-4H.
What are the key properties of 1-nitro-4-(1,2,2-triiodoethenyl)benzene?
1-nitro-4-(1,2,2-triiodoethenyl)benzene has a molecular weight of 526.84 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-(1,2,2-triiodoethenyl)benzene is sourced from PubChem (CID 3671977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).