1-(3-iodo-4-nitrophenyl)imidazole

C9H6IN3O2 — CID 47278183

IUPAC1-(3-iodo-4-nitrophenyl)imidazole
SMILESO=[N+]([O-])c1ccc(-n2ccnc2)cc1I
InChIInChI=1S/C9H6IN3O2/c10-8-5-7(12-4-3-11-6-12)1-2-9(8)13(14)15/h1-6H
InChIKeyQGTQAVSDJYTIII-UHFFFAOYSA-N
MW315.07 g/mol
LogP2.39
Rot. Bonds2

About 1-(3-iodo-4-nitrophenyl)imidazole

1-(3-iodo-4-nitrophenyl)imidazole (PubChem CID 47278183) has the molecular formula C9H6IN3O2 and a molecular weight of 315.07 g/mol. Its IUPAC name is 1-(3-iodo-4-nitrophenyl)imidazole.

Molecular Properties

Compound Name1-(3-iodo-4-nitrophenyl)imidazole
PubChem CID47278183
Molecular FormulaC9H6IN3O2
Molecular Weight315.07 g/mol
Exact Mass314.95
IUPAC Name1-(3-iodo-4-nitrophenyl)imidazole
SMILESO=[N+]([O-])c1ccc(-n2ccnc2)cc1I
InChIInChI=1S/C9H6IN3O2/c10-8-5-7(12-4-3-11-6-12)1-2-9(8)13(14)15/h1-6H
InChIKeyQGTQAVSDJYTIII-UHFFFAOYSA-N
XLogP2.39
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.07
LogP ≤ 52.39
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-(4-fluoro-3-nitrophenyl)imidazole
CID 139799498
5-imidazol-1-yl-2-nitrobenzamide
CID 19709767
1-(3-but-1-ynyl-4-nitrophenyl)imidazole
CID 145051066
ethyl 2-(5-imidazol-1-yl-2-nitroanilino)acetate
CID 70196275
1-(3-iodo-4-nitrophenyl)pyrrolidine-3,4-diol
CID 106670917
6-imidazol-1-yl-3-nitropyridin-2-amine
CID 10512423
1-[4-(3-imidazol-1-yl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 118952426
8-imidazol-1-yl-5-nitroisoquinoline
CID 103143009
1-(3-fluoro-5-nitrophenyl)imidazole
CID 80748579
4-(3-iodo-4-nitrophenyl)piperazine-2,6-dione
CID 106494572
4-imidazol-1-yl-7-nitroquinolin-8-ol
CID 166150167
(3R)-1-(3-iodo-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 166150000

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodo-4-nitrophenyl)imidazole?
The IUPAC name of 1-(3-iodo-4-nitrophenyl)imidazole (CID 47278183) is 1-(3-iodo-4-nitrophenyl)imidazole.
What is the SMILES notation for 1-(3-iodo-4-nitrophenyl)imidazole?
The canonical SMILES for 1-(3-iodo-4-nitrophenyl)imidazole is O=[N+]([O-])c1ccc(-n2ccnc2)cc1I.
What is the InChIKey of 1-(3-iodo-4-nitrophenyl)imidazole?
The InChIKey is QGTQAVSDJYTIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6IN3O2/c10-8-5-7(12-4-3-11-6-12)1-2-9(8)13(14)15/h1-6H.
What are the key properties of 1-(3-iodo-4-nitrophenyl)imidazole?
1-(3-iodo-4-nitrophenyl)imidazole has a molecular weight of 315.07 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodo-4-nitrophenyl)imidazole is sourced from PubChem (CID 47278183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).