[(E)-1,2-diiodo-2-nitroethenyl]benzene

C8H5I2NO2 — CID 10716017

IUPAC[(E)-1,2-diiodo-2-nitroethenyl]benzene
SMILESO=[N+]([O-])/C(I)=C(\I)c1ccccc1
InChIInChI=1S/C8H5I2NO2/c9-7(8(10)11(12)13)6-4-2-1-3-5-6/h1-5H/b8-7-
InChIKeyIYTLKYIDVIKPRU-FPLPWBNLSA-N
MW400.94 g/mol
LogP3.46
Rot. Bonds2

About [(E)-1,2-diiodo-2-nitroethenyl]benzene

[(E)-1,2-diiodo-2-nitroethenyl]benzene (PubChem CID 10716017) has the molecular formula C8H5I2NO2 and a molecular weight of 400.94 g/mol. Its IUPAC name is [(E)-1,2-diiodo-2-nitroethenyl]benzene.

Molecular Properties

Compound Name[(E)-1,2-diiodo-2-nitroethenyl]benzene
PubChem CID10716017
Molecular FormulaC8H5I2NO2
Molecular Weight400.94 g/mol
Exact Mass400.84
IUPAC Name[(E)-1,2-diiodo-2-nitroethenyl]benzene
SMILESO=[N+]([O-])/C(I)=C(\I)c1ccccc1
InChIInChI=1S/C8H5I2NO2/c9-7(8(10)11(12)13)6-4-2-1-3-5-6/h1-5H/b8-7-
InChIKeyIYTLKYIDVIKPRU-FPLPWBNLSA-N
XLogP3.46
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-1,2-diiodo-2-nitroethenyl]benzene?
The IUPAC name of [(E)-1,2-diiodo-2-nitroethenyl]benzene (CID 10716017) is [(E)-1,2-diiodo-2-nitroethenyl]benzene.
What is the SMILES notation for [(E)-1,2-diiodo-2-nitroethenyl]benzene?
The canonical SMILES for [(E)-1,2-diiodo-2-nitroethenyl]benzene is O=[N+]([O-])/C(I)=C(\I)c1ccccc1.
What is the InChIKey of [(E)-1,2-diiodo-2-nitroethenyl]benzene?
The InChIKey is IYTLKYIDVIKPRU-FPLPWBNLSA-N. The full InChI is InChI=1S/C8H5I2NO2/c9-7(8(10)11(12)13)6-4-2-1-3-5-6/h1-5H/b8-7-.
What are the key properties of [(E)-1,2-diiodo-2-nitroethenyl]benzene?
[(E)-1,2-diiodo-2-nitroethenyl]benzene has a molecular weight of 400.94 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,2-diiodo-2-nitroethenyl]benzene is sourced from PubChem (CID 10716017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).