3-methyl-1-piperazin-1-ylbut-3-en-2-one

C9H16N2O — CID 66808190

IUPAC3-methyl-1-piperazin-1-ylbut-3-en-2-one
SMILESC=C(C)C(=O)CN1CCNCC1
InChIInChI=1S/C9H16N2O/c1-8(2)9(12)7-11-5-3-10-4-6-11/h10H,1,3-7H2,2H3
InChIKeyWPCVOAZDTXFWNY-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.04
Rot. Bonds3

About 3-methyl-1-piperazin-1-ylbut-3-en-2-one

3-methyl-1-piperazin-1-ylbut-3-en-2-one (PubChem CID 66808190) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-methyl-1-piperazin-1-ylbut-3-en-2-one.

Molecular Properties

Compound Name3-methyl-1-piperazin-1-ylbut-3-en-2-one
PubChem CID66808190
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-methyl-1-piperazin-1-ylbut-3-en-2-one
SMILESC=C(C)C(=O)CN1CCNCC1
InChIInChI=1S/C9H16N2O/c1-8(2)9(12)7-11-5-3-10-4-6-11/h10H,1,3-7H2,2H3
InChIKeyWPCVOAZDTXFWNY-UHFFFAOYSA-N
XLogP0.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-1-piperazin-1-ylbut-3-en-2-one?
The IUPAC name of 3-methyl-1-piperazin-1-ylbut-3-en-2-one (CID 66808190) is 3-methyl-1-piperazin-1-ylbut-3-en-2-one.
What is the SMILES notation for 3-methyl-1-piperazin-1-ylbut-3-en-2-one?
The canonical SMILES for 3-methyl-1-piperazin-1-ylbut-3-en-2-one is C=C(C)C(=O)CN1CCNCC1.
What is the InChIKey of 3-methyl-1-piperazin-1-ylbut-3-en-2-one?
The InChIKey is WPCVOAZDTXFWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-8(2)9(12)7-11-5-3-10-4-6-11/h10H,1,3-7H2,2H3.
What are the key properties of 3-methyl-1-piperazin-1-ylbut-3-en-2-one?
3-methyl-1-piperazin-1-ylbut-3-en-2-one has a molecular weight of 168.24 g/mol, XLogP of 0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-piperazin-1-ylbut-3-en-2-one is sourced from PubChem (CID 66808190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).