4-Phenyl-2,2,5,5-tetramethyl-3-imidazoline-3-oxide-1-oxyl

C13H17N2O2 — CID 11413631

IUPAC—
SMILESCC1(C)C(c2ccccc2)=[N+]([O-])C(C)(C)N1[O]
InChIInChI=1S/C13H17N2O2/c1-12(2)11(10-8-6-5-7-9-10)14(16)13(3,4)15(12)17/h5-9H,1-4H3
InChIKeyZWDCBKCWJMCKOF-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.16
Rot. Bonds1

About 4-Phenyl-2,2,5,5-tetramethyl-3-imidazoline-3-oxide-1-oxyl

4-Phenyl-2,2,5,5-tetramethyl-3-imidazoline-3-oxide-1-oxyl (PubChem CID 11413631) has the molecular formula C13H17N2O2 and a molecular weight of 233.29 g/mol.

Molecular Properties

Compound Name4-Phenyl-2,2,5,5-tetramethyl-3-imidazoline-3-oxide-1-oxyl
PubChem CID11413631
Molecular FormulaC13H17N2O2
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Name—
SMILESCC1(C)C(c2ccccc2)=[N+]([O-])C(C)(C)N1[O]
InChIInChI=1S/C13H17N2O2/c1-12(2)11(10-8-6-5-7-9-10)14(16)13(3,4)15(12)17/h5-9H,1-4H3
InChIKeyZWDCBKCWJMCKOF-UHFFFAOYSA-N
XLogP2.16
TPSA49.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-Phenyl-2,2,5,5-tetramethyl-3-imidazoline-3-oxide-1-oxyl?
The IUPAC name of 4-Phenyl-2,2,5,5-tetramethyl-3-imidazoline-3-oxide-1-oxyl (CID 11413631) is not available.
What is the SMILES notation for 4-Phenyl-2,2,5,5-tetramethyl-3-imidazoline-3-oxide-1-oxyl?
The canonical SMILES for 4-Phenyl-2,2,5,5-tetramethyl-3-imidazoline-3-oxide-1-oxyl is CC1(C)C(c2ccccc2)=[N+]([O-])C(C)(C)N1[O].
What is the InChIKey of 4-Phenyl-2,2,5,5-tetramethyl-3-imidazoline-3-oxide-1-oxyl?
The InChIKey is ZWDCBKCWJMCKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N2O2/c1-12(2)11(10-8-6-5-7-9-10)14(16)13(3,4)15(12)17/h5-9H,1-4H3.
What are the key properties of 4-Phenyl-2,2,5,5-tetramethyl-3-imidazoline-3-oxide-1-oxyl?
4-Phenyl-2,2,5,5-tetramethyl-3-imidazoline-3-oxide-1-oxyl has a molecular weight of 233.29 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Phenyl-2,2,5,5-tetramethyl-3-imidazoline-3-oxide-1-oxyl is sourced from PubChem (CID 11413631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).