2-benzyl-2-hydroperoxy-4-methyl-5-phenylimidazole

C17H16N2O2 — CID 12561512

IUPAC2-benzyl-2-hydroperoxy-4-methyl-5-phenylimidazole
SMILESCC1=NC(Cc2ccccc2)(OO)N=C1c1ccccc1
InChIInChI=1S/C17H16N2O2/c1-13-16(15-10-6-3-7-11-15)19-17(18-13,21-20)12-14-8-4-2-5-9-14/h2-11,20H,12H2,1H3
InChIKeyVONAGZSPBHBYGA-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.34
Rot. Bonds4

About 2-benzyl-2-hydroperoxy-4-methyl-5-phenylimidazole

2-benzyl-2-hydroperoxy-4-methyl-5-phenylimidazole (PubChem CID 12561512) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-benzyl-2-hydroperoxy-4-methyl-5-phenylimidazole.

Molecular Properties

Compound Name2-benzyl-2-hydroperoxy-4-methyl-5-phenylimidazole
PubChem CID12561512
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name2-benzyl-2-hydroperoxy-4-methyl-5-phenylimidazole
SMILESCC1=NC(Cc2ccccc2)(OO)N=C1c1ccccc1
InChIInChI=1S/C17H16N2O2/c1-13-16(15-10-6-3-7-11-15)19-17(18-13,21-20)12-14-8-4-2-5-9-14/h2-11,20H,12H2,1H3
InChIKeyVONAGZSPBHBYGA-UHFFFAOYSA-N
XLogP3.34
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-hydroperoxy-4-methyl-5-phenylimidazole?
The IUPAC name of 2-benzyl-2-hydroperoxy-4-methyl-5-phenylimidazole (CID 12561512) is 2-benzyl-2-hydroperoxy-4-methyl-5-phenylimidazole.
What is the SMILES notation for 2-benzyl-2-hydroperoxy-4-methyl-5-phenylimidazole?
The canonical SMILES for 2-benzyl-2-hydroperoxy-4-methyl-5-phenylimidazole is CC1=NC(Cc2ccccc2)(OO)N=C1c1ccccc1.
What is the InChIKey of 2-benzyl-2-hydroperoxy-4-methyl-5-phenylimidazole?
The InChIKey is VONAGZSPBHBYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-13-16(15-10-6-3-7-11-15)19-17(18-13,21-20)12-14-8-4-2-5-9-14/h2-11,20H,12H2,1H3.
What are the key properties of 2-benzyl-2-hydroperoxy-4-methyl-5-phenylimidazole?
2-benzyl-2-hydroperoxy-4-methyl-5-phenylimidazole has a molecular weight of 280.33 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-hydroperoxy-4-methyl-5-phenylimidazole is sourced from PubChem (CID 12561512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).