2-iodoethenyl nitrate

C2H2INO3 — CID 139620012

IUPAC2-iodoethenyl nitrate
SMILESO=[N+]([O-])OC=CI
InChIInChI=1S/C2H2INO3/c3-1-2-7-4(5)6/h1-2H
InChIKeyGRDUKOMSOHVTRU-UHFFFAOYSA-N
MW214.95 g/mol
LogP1.10
Rot. Bonds2

About 2-iodoethenyl nitrate

2-iodoethenyl nitrate (PubChem CID 139620012) has the molecular formula C2H2INO3 and a molecular weight of 214.95 g/mol. Its IUPAC name is 2-iodoethenyl nitrate.

Molecular Properties

Compound Name2-iodoethenyl nitrate
PubChem CID139620012
Molecular FormulaC2H2INO3
Molecular Weight214.95 g/mol
Exact Mass214.91
IUPAC Name2-iodoethenyl nitrate
SMILESO=[N+]([O-])OC=CI
InChIInChI=1S/C2H2INO3/c3-1-2-7-4(5)6/h1-2H
InChIKeyGRDUKOMSOHVTRU-UHFFFAOYSA-N
XLogP1.10
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.95
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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'}

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Related Compounds

iodo nitrate
CID 13406959
nitric acid;ruthenium;dinitrate
CID 173436166
2-(2-iodoethenoxy)ethanol
CID 175246550
nitro 2-hydroxyacetate
CID 141320086
1,3-dinitrourea
CID 10866514
nitro prop-2-enoate
CID 22400648
bis(manganese(2+));carbonate;nitrate
CID 162081205
bismuthane;nitro nitrate
CID 174723286
methyl nitrate
CID 11724
azane;hydroxy nitrate
CID 173145569
chloro nitrate
CID 174442535
dicalcium;carbonate;dinitrate
CID 19782802

Frequently Asked Questions

What is the IUPAC name of 2-iodoethenyl nitrate?
The IUPAC name of 2-iodoethenyl nitrate (CID 139620012) is 2-iodoethenyl nitrate.
What is the SMILES notation for 2-iodoethenyl nitrate?
The canonical SMILES for 2-iodoethenyl nitrate is O=[N+]([O-])OC=CI.
What is the InChIKey of 2-iodoethenyl nitrate?
The InChIKey is GRDUKOMSOHVTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2INO3/c3-1-2-7-4(5)6/h1-2H.
What are the key properties of 2-iodoethenyl nitrate?
2-iodoethenyl nitrate has a molecular weight of 214.95 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodoethenyl nitrate is sourced from PubChem (CID 139620012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).