4-[4-(hydroxymethyl)benzoyl]piperazine-2,6-dione

C12H12N2O4 — CID 66083005

IUPAC4-[4-(hydroxymethyl)benzoyl]piperazine-2,6-dione
SMILESO=C1CN(C(=O)c2ccc(CO)cc2)CC(=O)N1
InChIInChI=1S/C12H12N2O4/c15-7-8-1-3-9(4-2-8)12(18)14-5-10(16)13-11(17)6-14/h1-4,15H,5-7H2,(H,13,16,17)
InChIKeyMDCNUBSXIUODBE-UHFFFAOYSA-N
MW248.24 g/mol
LogP-0.72
Rot. Bonds2

About 4-[4-(hydroxymethyl)benzoyl]piperazine-2,6-dione

4-[4-(hydroxymethyl)benzoyl]piperazine-2,6-dione (PubChem CID 66083005) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)benzoyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)benzoyl]piperazine-2,6-dione
PubChem CID66083005
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name4-[4-(hydroxymethyl)benzoyl]piperazine-2,6-dione
SMILESO=C1CN(C(=O)c2ccc(CO)cc2)CC(=O)N1
InChIInChI=1S/C12H12N2O4/c15-7-8-1-3-9(4-2-8)12(18)14-5-10(16)13-11(17)6-14/h1-4,15H,5-7H2,(H,13,16,17)
InChIKeyMDCNUBSXIUODBE-UHFFFAOYSA-N
XLogP-0.72
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(3,5-dioxopiperazine-1-carbonyl)phenyl]methyl]acetamide
CID 66084325
4-[4-(dimethylamino)benzoyl]piperazine-2,6-dione
CID 66084706
4-(4-hydrazinylbenzoyl)piperazine-2,6-dione
CID 66061853
4-(3,5-dioxopiperazine-1-carbonyl)-N'-hydroxybenzenecarboximidamide
CID 77111806
4-(6-oxopyran-3-carbonyl)piperazine-2,6-dione
CID 66084335
4-(4-propan-2-yloxybenzoyl)piperazine-2,6-dione
CID 66085905
4-[4-(trifluoromethylsulfanyl)benzoyl]piperazine-2,6-dione
CID 66083933
4-[4-(trifluoromethoxy)benzoyl]piperazine-2,6-dione
CID 66084388
4-(furan-3-carbonyl)piperazine-2,6-dione
CID 66083593
[4-(hydroxymethyl)phenyl]-morpholin-4-ylmethanone
CID 60635795
4-(4-pyrazol-1-ylbenzoyl)piperazine-2,6-dione
CID 66083192
4-(2,3-dihydro-1H-isoindole-5-carbonyl)piperazine-2,6-dione
CID 103999097

Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)benzoyl]piperazine-2,6-dione?
The IUPAC name of 4-[4-(hydroxymethyl)benzoyl]piperazine-2,6-dione (CID 66083005) is 4-[4-(hydroxymethyl)benzoyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[4-(hydroxymethyl)benzoyl]piperazine-2,6-dione?
The canonical SMILES for 4-[4-(hydroxymethyl)benzoyl]piperazine-2,6-dione is O=C1CN(C(=O)c2ccc(CO)cc2)CC(=O)N1.
What is the InChIKey of 4-[4-(hydroxymethyl)benzoyl]piperazine-2,6-dione?
The InChIKey is MDCNUBSXIUODBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c15-7-8-1-3-9(4-2-8)12(18)14-5-10(16)13-11(17)6-14/h1-4,15H,5-7H2,(H,13,16,17).
What are the key properties of 4-[4-(hydroxymethyl)benzoyl]piperazine-2,6-dione?
4-[4-(hydroxymethyl)benzoyl]piperazine-2,6-dione has a molecular weight of 248.24 g/mol, XLogP of -0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)benzoyl]piperazine-2,6-dione is sourced from PubChem (CID 66083005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).