(3E)-3-(hydroxymethylidene)piperazine-2,5-dione

C5H6N2O3 — CID 20678253

IUPAC(3E)-3-(hydroxymethylidene)piperazine-2,5-dione
SMILESO=C1CNC(=O)/C(=C\O)N1
InChIInChI=1S/C5H6N2O3/c8-2-3-5(10)6-1-4(9)7-3/h2,8H,1H2,(H,6,10)(H,7,9)/b3-2+
InChIKeyPKEHXOGKKVLBKG-NSCUHMNNSA-N
MW142.11 g/mol
LogP-1.37
Rot. Bonds

About (3E)-3-(hydroxymethylidene)piperazine-2,5-dione

(3E)-3-(hydroxymethylidene)piperazine-2,5-dione (PubChem CID 20678253) has the molecular formula C5H6N2O3 and a molecular weight of 142.11 g/mol. Its IUPAC name is (3E)-3-(hydroxymethylidene)piperazine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-(hydroxymethylidene)piperazine-2,5-dione
PubChem CID20678253
Molecular FormulaC5H6N2O3
Molecular Weight142.11 g/mol
Exact Mass142.04
IUPAC Name(3E)-3-(hydroxymethylidene)piperazine-2,5-dione
SMILESO=C1CNC(=O)/C(=C\O)N1
InChIInChI=1S/C5H6N2O3/c8-2-3-5(10)6-1-4(9)7-3/h2,8H,1H2,(H,6,10)(H,7,9)/b3-2+
InChIKeyPKEHXOGKKVLBKG-NSCUHMNNSA-N
XLogP-1.37
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 5-1.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-pentylidenepiperazine-2,5-dione
CID 53405957
(3Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
CID 71193206
copper;imidazolidine-2,4-dione
CID 67120841
imidazolidine-2,4-dione;trihydrate
CID 70617866
(3Z)-3-[(5-tert-butyl-3,4-dihydropyridin-6-yl)methylidene]piperazine-2,5-dione
CID 163420627
1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 71356739
ethane;imidazolidine-2,4-dione
CID 90911393
3-ethylideneazetidin-2-one
CID 71337258
aziridin-2-one
CID 158991665
3-[(5-propan-2-yl-2-prop-1-enyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
CID 175979338
acetamide;imidazolidine-2,4-dione
CID 159110028
6-(hydroxymethylidene)-1,2-dihydropyridin-5-one
CID 163966892

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(hydroxymethylidene)piperazine-2,5-dione?
The IUPAC name of (3E)-3-(hydroxymethylidene)piperazine-2,5-dione (CID 20678253) is (3E)-3-(hydroxymethylidene)piperazine-2,5-dione.
What is the SMILES notation for (3E)-3-(hydroxymethylidene)piperazine-2,5-dione?
The canonical SMILES for (3E)-3-(hydroxymethylidene)piperazine-2,5-dione is O=C1CNC(=O)/C(=C\O)N1.
What is the InChIKey of (3E)-3-(hydroxymethylidene)piperazine-2,5-dione?
The InChIKey is PKEHXOGKKVLBKG-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H6N2O3/c8-2-3-5(10)6-1-4(9)7-3/h2,8H,1H2,(H,6,10)(H,7,9)/b3-2+.
What are the key properties of (3E)-3-(hydroxymethylidene)piperazine-2,5-dione?
(3E)-3-(hydroxymethylidene)piperazine-2,5-dione has a molecular weight of 142.11 g/mol, XLogP of -1.37, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(hydroxymethylidene)piperazine-2,5-dione is sourced from PubChem (CID 20678253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).