1-[(4-nitro-2-phenoxyphenyl)methyl]imidazole

C16H13N3O3 — CID 46867546

IUPAC1-[(4-nitro-2-phenoxyphenyl)methyl]imidazole
SMILESO=[N+]([O-])c1ccc(Cn2ccnc2)c(Oc2ccccc2)c1
InChIInChI=1S/C16H13N3O3/c20-19(21)14-7-6-13(11-18-9-8-17-12-18)16(10-14)22-15-4-2-1-3-5-15/h1-10,12H,11H2
InChIKeyJIPGEBKJKOMJSL-UHFFFAOYSA-N
MW295.30 g/mol
LogP3.63
Rot. Bonds5

About 1-[(4-nitro-2-phenoxyphenyl)methyl]imidazole

1-[(4-nitro-2-phenoxyphenyl)methyl]imidazole (PubChem CID 46867546) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-[(4-nitro-2-phenoxyphenyl)methyl]imidazole.

Molecular Properties

Compound Name1-[(4-nitro-2-phenoxyphenyl)methyl]imidazole
PubChem CID46867546
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name1-[(4-nitro-2-phenoxyphenyl)methyl]imidazole
SMILESO=[N+]([O-])c1ccc(Cn2ccnc2)c(Oc2ccccc2)c1
InChIInChI=1S/C16H13N3O3/c20-19(21)14-7-6-13(11-18-9-8-17-12-18)16(10-14)22-15-4-2-1-3-5-15/h1-10,12H,11H2
InChIKeyJIPGEBKJKOMJSL-UHFFFAOYSA-N
XLogP3.63
TPSA70.19 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 ≤ 53.63
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitro-2-phenoxyphenyl)methyl]imidazole?
The IUPAC name of 1-[(4-nitro-2-phenoxyphenyl)methyl]imidazole (CID 46867546) is 1-[(4-nitro-2-phenoxyphenyl)methyl]imidazole.
What is the SMILES notation for 1-[(4-nitro-2-phenoxyphenyl)methyl]imidazole?
The canonical SMILES for 1-[(4-nitro-2-phenoxyphenyl)methyl]imidazole is O=[N+]([O-])c1ccc(Cn2ccnc2)c(Oc2ccccc2)c1.
What is the InChIKey of 1-[(4-nitro-2-phenoxyphenyl)methyl]imidazole?
The InChIKey is JIPGEBKJKOMJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c20-19(21)14-7-6-13(11-18-9-8-17-12-18)16(10-14)22-15-4-2-1-3-5-15/h1-10,12H,11H2.
What are the key properties of 1-[(4-nitro-2-phenoxyphenyl)methyl]imidazole?
1-[(4-nitro-2-phenoxyphenyl)methyl]imidazole has a molecular weight of 295.30 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitro-2-phenoxyphenyl)methyl]imidazole is sourced from PubChem (CID 46867546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).