3-methylidenepiperazine-2,5-dione

C5H6N2O2 — CID 18007917

IUPAC3-methylidenepiperazine-2,5-dione
SMILESC=C1NC(=O)CNC1=O
InChIInChI=1S/C5H6N2O2/c1-3-5(9)6-2-4(8)7-3/h1-2H2,(H,6,9)(H,7,8)
InChIKeyVIJWXJBKKGQCNO-UHFFFAOYSA-N
MW126.11 g/mol
LogP-1.25
Rot. Bonds

About 3-methylidenepiperazine-2,5-dione

3-methylidenepiperazine-2,5-dione (PubChem CID 18007917) has the molecular formula C5H6N2O2 and a molecular weight of 126.11 g/mol. Its IUPAC name is 3-methylidenepiperazine-2,5-dione.

Molecular Properties

Compound Name3-methylidenepiperazine-2,5-dione
PubChem CID18007917
Molecular FormulaC5H6N2O2
Molecular Weight126.11 g/mol
Exact Mass126.04
IUPAC Name3-methylidenepiperazine-2,5-dione
SMILESC=C1NC(=O)CNC1=O
InChIInChI=1S/C5H6N2O2/c1-3-5(9)6-2-4(8)7-3/h1-2H2,(H,6,9)(H,7,8)
InChIKeyVIJWXJBKKGQCNO-UHFFFAOYSA-N
XLogP-1.25
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylidenepiperazine-2,5-dione?
The IUPAC name of 3-methylidenepiperazine-2,5-dione (CID 18007917) is 3-methylidenepiperazine-2,5-dione.
What is the SMILES notation for 3-methylidenepiperazine-2,5-dione?
The canonical SMILES for 3-methylidenepiperazine-2,5-dione is C=C1NC(=O)CNC1=O.
What is the InChIKey of 3-methylidenepiperazine-2,5-dione?
The InChIKey is VIJWXJBKKGQCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2/c1-3-5(9)6-2-4(8)7-3/h1-2H2,(H,6,9)(H,7,8).
What are the key properties of 3-methylidenepiperazine-2,5-dione?
3-methylidenepiperazine-2,5-dione has a molecular weight of 126.11 g/mol, XLogP of -1.25, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidenepiperazine-2,5-dione is sourced from PubChem (CID 18007917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).