1-[2-(methylperoxymethyl)imidazol-1-yl]-4-phenylbutan-2-one

C15H18N2O3 — CID 57339877

IUPAC1-[2-(methylperoxymethyl)imidazol-1-yl]-4-phenylbutan-2-one
SMILESCOOCc1nccn1CC(=O)CCc1ccccc1
InChIInChI=1S/C15H18N2O3/c1-19-20-12-15-16-9-10-17(15)11-14(18)8-7-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11-12H2,1H3
InChIKeyNDXYGSIXJIKDPB-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.16
Rot. Bonds8

About 1-[2-(methylperoxymethyl)imidazol-1-yl]-4-phenylbutan-2-one

1-[2-(methylperoxymethyl)imidazol-1-yl]-4-phenylbutan-2-one (PubChem CID 57339877) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-[2-(methylperoxymethyl)imidazol-1-yl]-4-phenylbutan-2-one.

Molecular Properties

Compound Name1-[2-(methylperoxymethyl)imidazol-1-yl]-4-phenylbutan-2-one
PubChem CID57339877
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name1-[2-(methylperoxymethyl)imidazol-1-yl]-4-phenylbutan-2-one
SMILESCOOCc1nccn1CC(=O)CCc1ccccc1
InChIInChI=1S/C15H18N2O3/c1-19-20-12-15-16-9-10-17(15)11-14(18)8-7-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11-12H2,1H3
InChIKeyNDXYGSIXJIKDPB-UHFFFAOYSA-N
XLogP2.16
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[2-(methylperoxymethyl)imidazol-1-yl]-4-phenylbutan-2-one?
The IUPAC name of 1-[2-(methylperoxymethyl)imidazol-1-yl]-4-phenylbutan-2-one (CID 57339877) is 1-[2-(methylperoxymethyl)imidazol-1-yl]-4-phenylbutan-2-one.
What is the SMILES notation for 1-[2-(methylperoxymethyl)imidazol-1-yl]-4-phenylbutan-2-one?
The canonical SMILES for 1-[2-(methylperoxymethyl)imidazol-1-yl]-4-phenylbutan-2-one is COOCc1nccn1CC(=O)CCc1ccccc1.
What is the InChIKey of 1-[2-(methylperoxymethyl)imidazol-1-yl]-4-phenylbutan-2-one?
The InChIKey is NDXYGSIXJIKDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-19-20-12-15-16-9-10-17(15)11-14(18)8-7-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11-12H2,1H3.
What are the key properties of 1-[2-(methylperoxymethyl)imidazol-1-yl]-4-phenylbutan-2-one?
1-[2-(methylperoxymethyl)imidazol-1-yl]-4-phenylbutan-2-one has a molecular weight of 274.32 g/mol, XLogP of 2.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylperoxymethyl)imidazol-1-yl]-4-phenylbutan-2-one is sourced from PubChem (CID 57339877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).