1-iodo-2-nitroimidazole

C3H2IN3O2 — CID 118983497

IUPAC1-iodo-2-nitroimidazole
SMILESO=[N+]([O-])c1nccn1I
InChIInChI=1S/C3H2IN3O2/c4-6-2-1-5-3(6)7(8)9/h1-2H
InChIKeyOMFOBYAOPLSUJY-UHFFFAOYSA-N
MW238.97 g/mol
LogP0.99
Rot. Bonds1

About 1-iodo-2-nitroimidazole

1-iodo-2-nitroimidazole (PubChem CID 118983497) has the molecular formula C3H2IN3O2 and a molecular weight of 238.97 g/mol. Its IUPAC name is 1-iodo-2-nitroimidazole.

Molecular Properties

Compound Name1-iodo-2-nitroimidazole
PubChem CID118983497
Molecular FormulaC3H2IN3O2
Molecular Weight238.97 g/mol
Exact Mass238.92
IUPAC Name1-iodo-2-nitroimidazole
SMILESO=[N+]([O-])c1nccn1I
InChIInChI=1S/C3H2IN3O2/c4-6-2-1-5-3(6)7(8)9/h1-2H
InChIKeyOMFOBYAOPLSUJY-UHFFFAOYSA-N
XLogP0.99
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.97
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethyl-2-nitroimidazole
CID 19802537
CID 19104389
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2,2-difluoro-3-(2-nitroimidazol-1-yl)propan-1-ol
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2-(2-nitroimidazol-1-yl)ethanimidamide
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Frequently Asked Questions

What is the IUPAC name of 1-iodo-2-nitroimidazole?
The IUPAC name of 1-iodo-2-nitroimidazole (CID 118983497) is 1-iodo-2-nitroimidazole.
What is the SMILES notation for 1-iodo-2-nitroimidazole?
The canonical SMILES for 1-iodo-2-nitroimidazole is O=[N+]([O-])c1nccn1I.
What is the InChIKey of 1-iodo-2-nitroimidazole?
The InChIKey is OMFOBYAOPLSUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2IN3O2/c4-6-2-1-5-3(6)7(8)9/h1-2H.
What are the key properties of 1-iodo-2-nitroimidazole?
1-iodo-2-nitroimidazole has a molecular weight of 238.97 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2-nitroimidazole is sourced from PubChem (CID 118983497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).