1-[3-[(hydroxyamino)methyl]phenyl]-4-methylpiperazine-2,5-dione

C12H15N3O3 — CID 117375814

IUPAC1-[3-[(hydroxyamino)methyl]phenyl]-4-methylpiperazine-2,5-dione
SMILESCN1CC(=O)N(c2cccc(CNO)c2)CC1=O
InChIInChI=1S/C12H15N3O3/c1-14-7-12(17)15(8-11(14)16)10-4-2-3-9(5-10)6-13-18/h2-5,13,18H,6-8H2,1H3
InChIKeyZQJVEXDEJDWMRV-UHFFFAOYSA-N
MW249.27 g/mol
LogP-0.03
Rot. Bonds3

About 1-[3-[(hydroxyamino)methyl]phenyl]-4-methylpiperazine-2,5-dione

1-[3-[(hydroxyamino)methyl]phenyl]-4-methylpiperazine-2,5-dione (PubChem CID 117375814) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-[3-[(hydroxyamino)methyl]phenyl]-4-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[3-[(hydroxyamino)methyl]phenyl]-4-methylpiperazine-2,5-dione
PubChem CID117375814
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name1-[3-[(hydroxyamino)methyl]phenyl]-4-methylpiperazine-2,5-dione
SMILESCN1CC(=O)N(c2cccc(CNO)c2)CC1=O
InChIInChI=1S/C12H15N3O3/c1-14-7-12(17)15(8-11(14)16)10-4-2-3-9(5-10)6-13-18/h2-5,13,18H,6-8H2,1H3
InChIKeyZQJVEXDEJDWMRV-UHFFFAOYSA-N
XLogP-0.03
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[3-(2-oxopropyl)phenyl]piperazine-2,5-dione
CID 117404685
1-[3-(3-hydroxypropyl)phenyl]-4-methylpiperazine-2,5-dione
CID 117410325
1-[3-(ethylaminomethyl)phenyl]pyrrolidin-2-one
CID 63272633
1-[3-(methylaminomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168696359
1-[3-[1-(aminomethyl)cyclopentyl]phenyl]-4-methylpiperazine-2,5-dione
CID 117485623
1-[4-(2-hydroxyethyl)phenyl]-4-methylpiperazine-2,5-dione
CID 117373479
1-[3-(methylaminomethyl)phenyl]piperidin-2-one
CID 63272190
1-[3-(ethylaminomethyl)phenyl]pyrrolidine-2,5-dione
CID 61351324
3,3-dimethyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide
CID 39004153
1-methyl-4-[3-(2-oxopropyl)phenyl]piperazine-2,3-dione
CID 117404686
1-[3-[(propan-2-ylamino)methyl]phenyl]piperidin-2-one
CID 113352085
1-[3-[[(1-methyl-4,5-dihydroimidazol-2-yl)amino]methyl]phenyl]pyrrolidin-2-one
CID 120970003

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(hydroxyamino)methyl]phenyl]-4-methylpiperazine-2,5-dione?
The IUPAC name of 1-[3-[(hydroxyamino)methyl]phenyl]-4-methylpiperazine-2,5-dione (CID 117375814) is 1-[3-[(hydroxyamino)methyl]phenyl]-4-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-[3-[(hydroxyamino)methyl]phenyl]-4-methylpiperazine-2,5-dione?
The canonical SMILES for 1-[3-[(hydroxyamino)methyl]phenyl]-4-methylpiperazine-2,5-dione is CN1CC(=O)N(c2cccc(CNO)c2)CC1=O.
What is the InChIKey of 1-[3-[(hydroxyamino)methyl]phenyl]-4-methylpiperazine-2,5-dione?
The InChIKey is ZQJVEXDEJDWMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-14-7-12(17)15(8-11(14)16)10-4-2-3-9(5-10)6-13-18/h2-5,13,18H,6-8H2,1H3.
What are the key properties of 1-[3-[(hydroxyamino)methyl]phenyl]-4-methylpiperazine-2,5-dione?
1-[3-[(hydroxyamino)methyl]phenyl]-4-methylpiperazine-2,5-dione has a molecular weight of 249.27 g/mol, XLogP of -0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(hydroxyamino)methyl]phenyl]-4-methylpiperazine-2,5-dione is sourced from PubChem (CID 117375814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).