1-benzyl-4-nitro-5-[(E)-2-phenylethenyl]imidazole

C18H15N3O2 — CID 6439777

IUPAC1-benzyl-4-nitro-5-[(E)-2-phenylethenyl]imidazole
SMILESO=[N+]([O-])c1ncn(Cc2ccccc2)c1/C=C/c1ccccc1
InChIInChI=1S/C18H15N3O2/c22-21(23)18-17(12-11-15-7-3-1-4-8-15)20(14-19-18)13-16-9-5-2-6-10-16/h1-12,14H,13H2/b12-11+
InChIKeyKUCCTGPNTKYUOJ-VAWYXSNFSA-N
MW305.34 g/mol
LogP4.01
Rot. Bonds5

About 1-benzyl-4-nitro-5-[(E)-2-phenylethenyl]imidazole

1-benzyl-4-nitro-5-[(E)-2-phenylethenyl]imidazole (PubChem CID 6439777) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 1-benzyl-4-nitro-5-[(E)-2-phenylethenyl]imidazole.

Molecular Properties

Compound Name1-benzyl-4-nitro-5-[(E)-2-phenylethenyl]imidazole
PubChem CID6439777
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name1-benzyl-4-nitro-5-[(E)-2-phenylethenyl]imidazole
SMILESO=[N+]([O-])c1ncn(Cc2ccccc2)c1/C=C/c1ccccc1
InChIInChI=1S/C18H15N3O2/c22-21(23)18-17(12-11-15-7-3-1-4-8-15)20(14-19-18)13-16-9-5-2-6-10-16/h1-12,14H,13H2/b12-11+
InChIKeyKUCCTGPNTKYUOJ-VAWYXSNFSA-N
XLogP4.01
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 54.01
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-nitro-5-[(E)-2-phenylethenyl]imidazole?
The IUPAC name of 1-benzyl-4-nitro-5-[(E)-2-phenylethenyl]imidazole (CID 6439777) is 1-benzyl-4-nitro-5-[(E)-2-phenylethenyl]imidazole.
What is the SMILES notation for 1-benzyl-4-nitro-5-[(E)-2-phenylethenyl]imidazole?
The canonical SMILES for 1-benzyl-4-nitro-5-[(E)-2-phenylethenyl]imidazole is O=[N+]([O-])c1ncn(Cc2ccccc2)c1/C=C/c1ccccc1.
What is the InChIKey of 1-benzyl-4-nitro-5-[(E)-2-phenylethenyl]imidazole?
The InChIKey is KUCCTGPNTKYUOJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H15N3O2/c22-21(23)18-17(12-11-15-7-3-1-4-8-15)20(14-19-18)13-16-9-5-2-6-10-16/h1-12,14H,13H2/b12-11+.
What are the key properties of 1-benzyl-4-nitro-5-[(E)-2-phenylethenyl]imidazole?
1-benzyl-4-nitro-5-[(E)-2-phenylethenyl]imidazole has a molecular weight of 305.34 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-nitro-5-[(E)-2-phenylethenyl]imidazole is sourced from PubChem (CID 6439777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).