E-1-(2,4,6-trimethylphenyl)ethanone oxime

C11H15NO — CID 12228534

IUPAC(NE)-N-[1-(2,4,6-trimethylphenyl)ethylidene]hydroxylamine
SMILESCC1=CC(=C(C(=C1)C)/C(=N/O)/C)C
InChIInChI=1S/C11H15NO/c1-7-5-8(2)11(9(3)6-7)10(4)12-13/h5-6,13H,1-4H3/b12-10+
InChIKeyUIVGQGKUFWHBFI-ZRDIBKRKSA-N
MW177.24 g/mol
LogP3.00
Rot. Bonds1

About E-1-(2,4,6-trimethylphenyl)ethanone oxime

E-1-(2,4,6-trimethylphenyl)ethanone oxime (PubChem CID 12228534) has the molecular formula C11H15NO and a molecular weight of 177.24 g/mol. Its IUPAC name is (NE)-N-[1-(2,4,6-trimethylphenyl)ethylidene]hydroxylamine.

Molecular Properties

Compound NameE-1-(2,4,6-trimethylphenyl)ethanone oxime
PubChem CID12228534
Molecular FormulaC11H15NO
Molecular Weight177.24 g/mol
Exact Mass177.12
IUPAC Name(NE)-N-[1-(2,4,6-trimethylphenyl)ethylidene]hydroxylamine
SMILESCC1=CC(=C(C(=C1)C)/C(=N/O)/C)C
InChIInChI=1S/C11H15NO/c1-7-5-8(2)11(9(3)6-7)10(4)12-13/h5-6,13H,1-4H3/b12-10+
InChIKeyUIVGQGKUFWHBFI-ZRDIBKRKSA-N
XLogP3.00
TPSA32.60 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity188

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.24
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 E-1-(2,4,6-trimethylphenyl)ethanone oxime?
The IUPAC name of E-1-(2,4,6-trimethylphenyl)ethanone oxime (CID 12228534) is (NE)-N-[1-(2,4,6-trimethylphenyl)ethylidene]hydroxylamine.
What is the SMILES notation for E-1-(2,4,6-trimethylphenyl)ethanone oxime?
The canonical SMILES for E-1-(2,4,6-trimethylphenyl)ethanone oxime is CC1=CC(=C(C(=C1)C)/C(=N/O)/C)C.
What is the InChIKey of E-1-(2,4,6-trimethylphenyl)ethanone oxime?
The InChIKey is UIVGQGKUFWHBFI-ZRDIBKRKSA-N. The full InChI is InChI=1S/C11H15NO/c1-7-5-8(2)11(9(3)6-7)10(4)12-13/h5-6,13H,1-4H3/b12-10+.
What are the key properties of E-1-(2,4,6-trimethylphenyl)ethanone oxime?
E-1-(2,4,6-trimethylphenyl)ethanone oxime has a molecular weight of 177.24 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for E-1-(2,4,6-trimethylphenyl)ethanone oxime is sourced from PubChem (CID 12228534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).