(3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-one

C10H16N2O2 — CID 6260042

IUPAC(3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-one
SMILESCC(C)(C)C(=O)/C=C1/NCCNC1=O
InChIInChI=1S/C10H16N2O2/c1-10(2,3)8(13)6-7-9(14)12-5-4-11-7/h6,11H,4-5H2,1-3H3,(H,12,14)/b7-6+
InChIKeyPTQKFCRFHKKTDI-VOTSOKGWSA-N
MW196.25 g/mol
LogP0.20
Rot. Bonds1

About (3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-one

(3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-one (PubChem CID 6260042) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is (3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-one.

Molecular Properties

Compound Name(3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-one
PubChem CID6260042
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name(3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-one
SMILESCC(C)(C)C(=O)/C=C1/NCCNC1=O
InChIInChI=1S/C10H16N2O2/c1-10(2,3)8(13)6-7-9(14)12-5-4-11-7/h6,11H,4-5H2,1-3H3,(H,12,14)/b7-6+
InChIKeyPTQKFCRFHKKTDI-VOTSOKGWSA-N
XLogP0.20
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-one?
The IUPAC name of (3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-one (CID 6260042) is (3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-one.
What is the SMILES notation for (3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-one?
The canonical SMILES for (3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-one is CC(C)(C)C(=O)/C=C1/NCCNC1=O.
What is the InChIKey of (3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-one?
The InChIKey is PTQKFCRFHKKTDI-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-10(2,3)8(13)6-7-9(14)12-5-4-11-7/h6,11H,4-5H2,1-3H3,(H,12,14)/b7-6+.
What are the key properties of (3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-one?
(3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-one has a molecular weight of 196.25 g/mol, XLogP of 0.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(3,3-dimethyl-2-oxobutylidene)piperazin-2-one is sourced from PubChem (CID 6260042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).