2-[(E)-2-(2-iodophenyl)ethenyl]-1-methyl-5-nitroimidazole

C12H10IN3O2 — CID 44583276

IUPAC2-[(E)-2-(2-iodophenyl)ethenyl]-1-methyl-5-nitroimidazole
SMILESCn1c([N+](=O)[O-])cnc1/C=C/c1ccccc1I
InChIInChI=1S/C12H10IN3O2/c1-15-11(14-8-12(15)16(17)18)7-6-9-4-2-3-5-10(9)13/h2-8H,1H3/b7-6+
InChIKeyLFSGYFAXXBLMMQ-VOTSOKGWSA-N
MW355.14 g/mol
LogP3.10
Rot. Bonds3

About 2-[(E)-2-(2-iodophenyl)ethenyl]-1-methyl-5-nitroimidazole

2-[(E)-2-(2-iodophenyl)ethenyl]-1-methyl-5-nitroimidazole (PubChem CID 44583276) has the molecular formula C12H10IN3O2 and a molecular weight of 355.14 g/mol. Its IUPAC name is 2-[(E)-2-(2-iodophenyl)ethenyl]-1-methyl-5-nitroimidazole.

Molecular Properties

Compound Name2-[(E)-2-(2-iodophenyl)ethenyl]-1-methyl-5-nitroimidazole
PubChem CID44583276
Molecular FormulaC12H10IN3O2
Molecular Weight355.14 g/mol
Exact Mass354.98
IUPAC Name2-[(E)-2-(2-iodophenyl)ethenyl]-1-methyl-5-nitroimidazole
SMILESCn1c([N+](=O)[O-])cnc1/C=C/c1ccccc1I
InChIInChI=1S/C12H10IN3O2/c1-15-11(14-8-12(15)16(17)18)7-6-9-4-2-3-5-10(9)13/h2-8H,1H3/b7-6+
InChIKeyLFSGYFAXXBLMMQ-VOTSOKGWSA-N
XLogP3.10
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.14
LogP ≤ 53.10
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'}

Analyze 2-[(E)-2-(2-iodophenyl)ethenyl]-1-methyl-5-nitroimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2-iodophenyl)ethenyl]-1-methyl-5-nitroimidazole?
The IUPAC name of 2-[(E)-2-(2-iodophenyl)ethenyl]-1-methyl-5-nitroimidazole (CID 44583276) is 2-[(E)-2-(2-iodophenyl)ethenyl]-1-methyl-5-nitroimidazole.
What is the SMILES notation for 2-[(E)-2-(2-iodophenyl)ethenyl]-1-methyl-5-nitroimidazole?
The canonical SMILES for 2-[(E)-2-(2-iodophenyl)ethenyl]-1-methyl-5-nitroimidazole is Cn1c([N+](=O)[O-])cnc1/C=C/c1ccccc1I.
What is the InChIKey of 2-[(E)-2-(2-iodophenyl)ethenyl]-1-methyl-5-nitroimidazole?
The InChIKey is LFSGYFAXXBLMMQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H10IN3O2/c1-15-11(14-8-12(15)16(17)18)7-6-9-4-2-3-5-10(9)13/h2-8H,1H3/b7-6+.
What are the key properties of 2-[(E)-2-(2-iodophenyl)ethenyl]-1-methyl-5-nitroimidazole?
2-[(E)-2-(2-iodophenyl)ethenyl]-1-methyl-5-nitroimidazole has a molecular weight of 355.14 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2-iodophenyl)ethenyl]-1-methyl-5-nitroimidazole is sourced from PubChem (CID 44583276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).