(3E)-3-(3,3-dimethyl-2-oxobutylidene)-6-methylpiperazin-2-one

C11H18N2O2 — CID 6382271

IUPAC(3E)-3-(3,3-dimethyl-2-oxobutylidene)-6-methylpiperazin-2-one
SMILESCC1CN/C(=C/C(=O)C(C)(C)C)C(=O)N1
InChIInChI=1S/C11H18N2O2/c1-7-6-12-8(10(15)13-7)5-9(14)11(2,3)4/h5,7,12H,6H2,1-4H3,(H,13,15)/b8-5+
InChIKeyJNTFSNQJXMIHED-VMPITWQZSA-N
MW210.28 g/mol
LogP0.59
Rot. Bonds1

About (3E)-3-(3,3-dimethyl-2-oxobutylidene)-6-methylpiperazin-2-one

(3E)-3-(3,3-dimethyl-2-oxobutylidene)-6-methylpiperazin-2-one (PubChem CID 6382271) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is (3E)-3-(3,3-dimethyl-2-oxobutylidene)-6-methylpiperazin-2-one.

Molecular Properties

Compound Name(3E)-3-(3,3-dimethyl-2-oxobutylidene)-6-methylpiperazin-2-one
PubChem CID6382271
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name(3E)-3-(3,3-dimethyl-2-oxobutylidene)-6-methylpiperazin-2-one
SMILESCC1CN/C(=C/C(=O)C(C)(C)C)C(=O)N1
InChIInChI=1S/C11H18N2O2/c1-7-6-12-8(10(15)13-7)5-9(14)11(2,3)4/h5,7,12H,6H2,1-4H3,(H,13,15)/b8-5+
InChIKeyJNTFSNQJXMIHED-VMPITWQZSA-N
XLogP0.59
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.59
H-Bond Donors ≤ 52
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 (3E)-3-(3,3-dimethyl-2-oxobutylidene)-6-methylpiperazin-2-one?
The IUPAC name of (3E)-3-(3,3-dimethyl-2-oxobutylidene)-6-methylpiperazin-2-one (CID 6382271) is (3E)-3-(3,3-dimethyl-2-oxobutylidene)-6-methylpiperazin-2-one.
What is the SMILES notation for (3E)-3-(3,3-dimethyl-2-oxobutylidene)-6-methylpiperazin-2-one?
The canonical SMILES for (3E)-3-(3,3-dimethyl-2-oxobutylidene)-6-methylpiperazin-2-one is CC1CN/C(=C/C(=O)C(C)(C)C)C(=O)N1.
What is the InChIKey of (3E)-3-(3,3-dimethyl-2-oxobutylidene)-6-methylpiperazin-2-one?
The InChIKey is JNTFSNQJXMIHED-VMPITWQZSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-7-6-12-8(10(15)13-7)5-9(14)11(2,3)4/h5,7,12H,6H2,1-4H3,(H,13,15)/b8-5+.
What are the key properties of (3E)-3-(3,3-dimethyl-2-oxobutylidene)-6-methylpiperazin-2-one?
(3E)-3-(3,3-dimethyl-2-oxobutylidene)-6-methylpiperazin-2-one has a molecular weight of 210.28 g/mol, XLogP of 0.59, 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)-6-methylpiperazin-2-one is sourced from PubChem (CID 6382271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).