1-benzyl-5-(2-nitro-2-phenylethyl)imidazole

C18H17N3O2 — CID 10614678

IUPAC1-benzyl-5-(2-nitro-2-phenylethyl)imidazole
SMILESO=[N+]([O-])C(Cc1cncn1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H17N3O2/c22-21(23)18(16-9-5-2-6-10-16)11-17-12-19-14-20(17)13-15-7-3-1-4-8-15/h1-10,12,14,18H,11,13H2
InChIKeyWNAOHWUNEJAZKU-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.49
Rot. Bonds6

About 1-benzyl-5-(2-nitro-2-phenylethyl)imidazole

1-benzyl-5-(2-nitro-2-phenylethyl)imidazole (PubChem CID 10614678) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-benzyl-5-(2-nitro-2-phenylethyl)imidazole.

Molecular Properties

Compound Name1-benzyl-5-(2-nitro-2-phenylethyl)imidazole
PubChem CID10614678
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name1-benzyl-5-(2-nitro-2-phenylethyl)imidazole
SMILESO=[N+]([O-])C(Cc1cncn1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H17N3O2/c22-21(23)18(16-9-5-2-6-10-16)11-17-12-19-14-20(17)13-15-7-3-1-4-8-15/h1-10,12,14,18H,11,13H2
InChIKeyWNAOHWUNEJAZKU-UHFFFAOYSA-N
XLogP3.49
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-benzyl-5-(2-nitro-2-phenylethyl)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-5-(2-nitro-2-phenylethyl)imidazole?
The IUPAC name of 1-benzyl-5-(2-nitro-2-phenylethyl)imidazole (CID 10614678) is 1-benzyl-5-(2-nitro-2-phenylethyl)imidazole.
What is the SMILES notation for 1-benzyl-5-(2-nitro-2-phenylethyl)imidazole?
The canonical SMILES for 1-benzyl-5-(2-nitro-2-phenylethyl)imidazole is O=[N+]([O-])C(Cc1cncn1Cc1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzyl-5-(2-nitro-2-phenylethyl)imidazole?
The InChIKey is WNAOHWUNEJAZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c22-21(23)18(16-9-5-2-6-10-16)11-17-12-19-14-20(17)13-15-7-3-1-4-8-15/h1-10,12,14,18H,11,13H2.
What are the key properties of 1-benzyl-5-(2-nitro-2-phenylethyl)imidazole?
1-benzyl-5-(2-nitro-2-phenylethyl)imidazole has a molecular weight of 307.35 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(2-nitro-2-phenylethyl)imidazole is sourced from PubChem (CID 10614678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).