1-(4-iodo-2-nitrophenyl)imidazole-4-carboxylic acid

C10H6IN3O4 — CID 66079759

IUPAC1-(4-iodo-2-nitrophenyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(I)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C10H6IN3O4/c11-6-1-2-8(9(3-6)14(17)18)13-4-7(10(15)16)12-5-13/h1-5H,(H,15,16)
InChIKeyQVHVKPHZTGLGRW-UHFFFAOYSA-N
MW359.08 g/mol
LogP2.08
Rot. Bonds3

About 1-(4-iodo-2-nitrophenyl)imidazole-4-carboxylic acid

1-(4-iodo-2-nitrophenyl)imidazole-4-carboxylic acid (PubChem CID 66079759) has the molecular formula C10H6IN3O4 and a molecular weight of 359.08 g/mol. Its IUPAC name is 1-(4-iodo-2-nitrophenyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-iodo-2-nitrophenyl)imidazole-4-carboxylic acid
PubChem CID66079759
Molecular FormulaC10H6IN3O4
Molecular Weight359.08 g/mol
Exact Mass358.94
IUPAC Name1-(4-iodo-2-nitrophenyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(I)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C10H6IN3O4/c11-6-1-2-8(9(3-6)14(17)18)13-4-7(10(15)16)12-5-13/h1-5H,(H,15,16)
InChIKeyQVHVKPHZTGLGRW-UHFFFAOYSA-N
XLogP2.08
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.08
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-(4-iodo-2-nitrophenyl)imidazole-4-carboxylic acid?
The IUPAC name of 1-(4-iodo-2-nitrophenyl)imidazole-4-carboxylic acid (CID 66079759) is 1-(4-iodo-2-nitrophenyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-iodo-2-nitrophenyl)imidazole-4-carboxylic acid?
The canonical SMILES for 1-(4-iodo-2-nitrophenyl)imidazole-4-carboxylic acid is O=C(O)c1cn(-c2ccc(I)cc2[N+](=O)[O-])cn1.
What is the InChIKey of 1-(4-iodo-2-nitrophenyl)imidazole-4-carboxylic acid?
The InChIKey is QVHVKPHZTGLGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6IN3O4/c11-6-1-2-8(9(3-6)14(17)18)13-4-7(10(15)16)12-5-13/h1-5H,(H,15,16).
What are the key properties of 1-(4-iodo-2-nitrophenyl)imidazole-4-carboxylic acid?
1-(4-iodo-2-nitrophenyl)imidazole-4-carboxylic acid has a molecular weight of 359.08 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodo-2-nitrophenyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 66079759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).