4-[3-(aminooxymethyl)phenyl]-1-methylpiperazine-2,6-dione

C12H15N3O3 — CID 117375787

IUPAC4-[3-(aminooxymethyl)phenyl]-1-methylpiperazine-2,6-dione
SMILESCN1C(=O)CN(c2cccc(CON)c2)CC1=O
InChIInChI=1S/C12H15N3O3/c1-14-11(16)6-15(7-12(14)17)10-4-2-3-9(5-10)8-18-13/h2-5H,6-8,13H2,1H3
InChIKeyVURKKNCSKIXYDB-UHFFFAOYSA-N
MW249.27 g/mol
LogP-0.12
Rot. Bonds3

About 4-[3-(aminooxymethyl)phenyl]-1-methylpiperazine-2,6-dione

4-[3-(aminooxymethyl)phenyl]-1-methylpiperazine-2,6-dione (PubChem CID 117375787) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-[3-(aminooxymethyl)phenyl]-1-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[3-(aminooxymethyl)phenyl]-1-methylpiperazine-2,6-dione
PubChem CID117375787
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name4-[3-(aminooxymethyl)phenyl]-1-methylpiperazine-2,6-dione
SMILESCN1C(=O)CN(c2cccc(CON)c2)CC1=O
InChIInChI=1S/C12H15N3O3/c1-14-11(16)6-15(7-12(14)17)10-4-2-3-9(5-10)8-18-13/h2-5H,6-8,13H2,1H3
InChIKeyVURKKNCSKIXYDB-UHFFFAOYSA-N
XLogP-0.12
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(1-aminocyclopentyl)phenyl]-1-methylpiperazine-2,6-dione
CID 117463789
4-[3-(2-amino-1-hydroxyethyl)phenyl]-1-methylpiperazine-2,6-dione
CID 117412466
4-[3-(4-aminobutan-2-yl)phenyl]-1-methylpiperazine-2,6-dione
CID 117440575
4-[4-(aminooxymethyl)phenyl]-1-methylpiperazin-2-one
CID 117342549
4-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylpiperazine-2,6-dione
CID 117485412
4-[4-(hydroxymethyl)phenyl]-1-methylpiperazine-2,6-dione
CID 84697496
4-(3-ethylphenyl)morpholine-2,6-dione
CID 63777941
4-[4-[(1-aminocyclopropyl)methyl]phenyl]-1-methylpiperazine-2,6-dione
CID 117436103
1-methyl-4-[3-(2-oxopropyl)phenyl]piperazine-2,5-dione
CID 117404685
1-[3-(methoxymethyl)phenyl]pyrrolidin-2-one
CID 58826741
O-[(3-iodophenyl)methyl]hydroxylamine
CID 25137641
O-[(3-methylsulfanylphenyl)methyl]hydroxylamine
CID 117276756

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminooxymethyl)phenyl]-1-methylpiperazine-2,6-dione?
The IUPAC name of 4-[3-(aminooxymethyl)phenyl]-1-methylpiperazine-2,6-dione (CID 117375787) is 4-[3-(aminooxymethyl)phenyl]-1-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[3-(aminooxymethyl)phenyl]-1-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[3-(aminooxymethyl)phenyl]-1-methylpiperazine-2,6-dione is CN1C(=O)CN(c2cccc(CON)c2)CC1=O.
What is the InChIKey of 4-[3-(aminooxymethyl)phenyl]-1-methylpiperazine-2,6-dione?
The InChIKey is VURKKNCSKIXYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-14-11(16)6-15(7-12(14)17)10-4-2-3-9(5-10)8-18-13/h2-5H,6-8,13H2,1H3.
What are the key properties of 4-[3-(aminooxymethyl)phenyl]-1-methylpiperazine-2,6-dione?
4-[3-(aminooxymethyl)phenyl]-1-methylpiperazine-2,6-dione has a molecular weight of 249.27 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminooxymethyl)phenyl]-1-methylpiperazine-2,6-dione is sourced from PubChem (CID 117375787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).