1-benzyl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]imidazole

C16H13N3O3 — CID 6440122

IUPAC1-benzyl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]imidazole
SMILESO=[N+]([O-])c1ccc(/C=C/c2nccn2Cc2ccccc2)o1
InChIInChI=1S/C16H13N3O3/c20-19(21)16-9-7-14(22-16)6-8-15-17-10-11-18(15)12-13-4-2-1-3-5-13/h1-11H,12H2/b8-6+
InChIKeySXNCPEOESCVRIZ-SOFGYWHQSA-N
MW295.30 g/mol
LogP3.60
Rot. Bonds5

About 1-benzyl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]imidazole

1-benzyl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]imidazole (PubChem CID 6440122) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-benzyl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]imidazole.

Molecular Properties

Compound Name1-benzyl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]imidazole
PubChem CID6440122
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name1-benzyl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]imidazole
SMILESO=[N+]([O-])c1ccc(/C=C/c2nccn2Cc2ccccc2)o1
InChIInChI=1S/C16H13N3O3/c20-19(21)16-9-7-14(22-16)6-8-15-17-10-11-18(15)12-13-4-2-1-3-5-13/h1-11H,12H2/b8-6+
InChIKeySXNCPEOESCVRIZ-SOFGYWHQSA-N
XLogP3.60
TPSA74.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-benzyl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]imidazole 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 1-benzyl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]imidazole?
The IUPAC name of 1-benzyl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]imidazole (CID 6440122) is 1-benzyl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]imidazole.
What is the SMILES notation for 1-benzyl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]imidazole?
The canonical SMILES for 1-benzyl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]imidazole is O=[N+]([O-])c1ccc(/C=C/c2nccn2Cc2ccccc2)o1.
What is the InChIKey of 1-benzyl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]imidazole?
The InChIKey is SXNCPEOESCVRIZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H13N3O3/c20-19(21)16-9-7-14(22-16)6-8-15-17-10-11-18(15)12-13-4-2-1-3-5-13/h1-11H,12H2/b8-6+.
What are the key properties of 1-benzyl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]imidazole?
1-benzyl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]imidazole has a molecular weight of 295.30 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]imidazole is sourced from PubChem (CID 6440122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).