1-(1,1-diiodoethoxy)-4-nitrobenzene

C8H7I2NO3 — CID 163767908

IUPAC1-(1,1-diiodoethoxy)-4-nitrobenzene
SMILESCC(I)(I)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H7I2NO3/c1-8(9,10)14-7-4-2-6(3-5-7)11(12)13/h2-5H,1H3
InChIKeyMDYFVWGSFFLGQY-UHFFFAOYSA-N
MW418.96 g/mol
LogP3.52
Rot. Bonds3

About 1-(1,1-diiodoethoxy)-4-nitrobenzene

1-(1,1-diiodoethoxy)-4-nitrobenzene (PubChem CID 163767908) has the molecular formula C8H7I2NO3 and a molecular weight of 418.96 g/mol. Its IUPAC name is 1-(1,1-diiodoethoxy)-4-nitrobenzene.

Molecular Properties

Compound Name1-(1,1-diiodoethoxy)-4-nitrobenzene
PubChem CID163767908
Molecular FormulaC8H7I2NO3
Molecular Weight418.96 g/mol
Exact Mass418.85
IUPAC Name1-(1,1-diiodoethoxy)-4-nitrobenzene
SMILESCC(I)(I)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H7I2NO3/c1-8(9,10)14-7-4-2-6(3-5-7)11(12)13/h2-5H,1H3
InChIKeyMDYFVWGSFFLGQY-UHFFFAOYSA-N
XLogP3.52
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.96
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(1,1-diiodoethoxy)-4-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

1-[1-[1,1-bis(4-nitrophenoxy)ethoxy]-1-(4-nitrophenoxy)ethoxy]-4-nitrobenzene
CID 20979717
1-[(E)-1-iodo-3,3-dimethylbut-1-en-2-yl]oxy-4-nitrobenzene
CID 10497821
1,4-bis[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]benzene
CID 15217324
(2R)-2-methyl-2-(4-nitrophenoxy)butanoic acid
CID 46834518
3-methyl-3-(4-nitrophenoxy)-1-phenylbutan-2-one
CID 158264769
1-[1-hydroxy-1-(4-nitrophenoxy)propoxy]-1-(4-nitrophenoxy)propan-1-ol
CID 88789772
1-(2-chloro-1,1,2,2-tetrafluoroethoxy)-4-nitrobenzene
CID 12030755
chloromethane;(4-nitrophenyl) formate
CID 143083318
2-[2-(4-nitrophenoxy)propan-2-yl]-1H-indole
CID 126491644
CID 153008841
CID 153008841
dimethylamino-(4-nitrophenoxy)-phenoxymethanethiol
CID 101092891
1-(iodomethoxy)-4-nitrobenzene
CID 70647757

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-diiodoethoxy)-4-nitrobenzene?
The IUPAC name of 1-(1,1-diiodoethoxy)-4-nitrobenzene (CID 163767908) is 1-(1,1-diiodoethoxy)-4-nitrobenzene.
What is the SMILES notation for 1-(1,1-diiodoethoxy)-4-nitrobenzene?
The canonical SMILES for 1-(1,1-diiodoethoxy)-4-nitrobenzene is CC(I)(I)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(1,1-diiodoethoxy)-4-nitrobenzene?
The InChIKey is MDYFVWGSFFLGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7I2NO3/c1-8(9,10)14-7-4-2-6(3-5-7)11(12)13/h2-5H,1H3.
What are the key properties of 1-(1,1-diiodoethoxy)-4-nitrobenzene?
1-(1,1-diiodoethoxy)-4-nitrobenzene has a molecular weight of 418.96 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-diiodoethoxy)-4-nitrobenzene is sourced from PubChem (CID 163767908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).