3-methylidenepiperazin-2-one

C5H8N2O — CID 67575125

IUPAC3-methylidenepiperazin-2-one
SMILESC=C1NCCNC1=O
InChIInChI=1S/C5H8N2O/c1-4-5(8)7-3-2-6-4/h6H,1-3H2,(H,7,8)
InChIKeyLOYWQEDZZTYTKW-UHFFFAOYSA-N
MW112.13 g/mol
LogP-0.78
Rot. Bonds

About 3-methylidenepiperazin-2-one

3-methylidenepiperazin-2-one (PubChem CID 67575125) has the molecular formula C5H8N2O and a molecular weight of 112.13 g/mol. Its IUPAC name is 3-methylidenepiperazin-2-one.

Molecular Properties

Compound Name3-methylidenepiperazin-2-one
PubChem CID67575125
Molecular FormulaC5H8N2O
Molecular Weight112.13 g/mol
Exact Mass112.06
IUPAC Name3-methylidenepiperazin-2-one
SMILESC=C1NCCNC1=O
InChIInChI=1S/C5H8N2O/c1-4-5(8)7-3-2-6-4/h6H,1-3H2,(H,7,8)
InChIKeyLOYWQEDZZTYTKW-UHFFFAOYSA-N
XLogP-0.78
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 5-0.78
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-methylidenepiperazin-2-one?
The IUPAC name of 3-methylidenepiperazin-2-one (CID 67575125) is 3-methylidenepiperazin-2-one.
What is the SMILES notation for 3-methylidenepiperazin-2-one?
The canonical SMILES for 3-methylidenepiperazin-2-one is C=C1NCCNC1=O.
What is the InChIKey of 3-methylidenepiperazin-2-one?
The InChIKey is LOYWQEDZZTYTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O/c1-4-5(8)7-3-2-6-4/h6H,1-3H2,(H,7,8).
What are the key properties of 3-methylidenepiperazin-2-one?
3-methylidenepiperazin-2-one has a molecular weight of 112.13 g/mol, XLogP of -0.78, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidenepiperazin-2-one is sourced from PubChem (CID 67575125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).