(3E)-6-methyl-3-(4-methyl-2-oxopentylidene)piperazin-2-one

C11H18N2O2 — CID 6383389

IUPAC(3E)-6-methyl-3-(4-methyl-2-oxopentylidene)piperazin-2-one
SMILESCC(C)CC(=O)/C=C1/NCC(C)NC1=O
InChIInChI=1S/C11H18N2O2/c1-7(2)4-9(14)5-10-11(15)13-8(3)6-12-10/h5,7-8,12H,4,6H2,1-3H3,(H,13,15)/b10-5+
InChIKeyBDVPJBAGLRTNHF-BJMVGYQFSA-N
MW210.28 g/mol
LogP0.59
Rot. Bonds3

About (3E)-6-methyl-3-(4-methyl-2-oxopentylidene)piperazin-2-one

(3E)-6-methyl-3-(4-methyl-2-oxopentylidene)piperazin-2-one (PubChem CID 6383389) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is (3E)-6-methyl-3-(4-methyl-2-oxopentylidene)piperazin-2-one.

Molecular Properties

Compound Name(3E)-6-methyl-3-(4-methyl-2-oxopentylidene)piperazin-2-one
PubChem CID6383389
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name(3E)-6-methyl-3-(4-methyl-2-oxopentylidene)piperazin-2-one
SMILESCC(C)CC(=O)/C=C1/NCC(C)NC1=O
InChIInChI=1S/C11H18N2O2/c1-7(2)4-9(14)5-10-11(15)13-8(3)6-12-10/h5,7-8,12H,4,6H2,1-3H3,(H,13,15)/b10-5+
InChIKeyBDVPJBAGLRTNHF-BJMVGYQFSA-N
XLogP0.59
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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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Related Compounds

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CID 138026883
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CID 10512560
CID 10512560
CID 398005
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CID 10655016
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CID 134870572
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CID 134892446
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CID 134892480
CID 134892480

Frequently Asked Questions

What is the IUPAC name of (3E)-6-methyl-3-(4-methyl-2-oxopentylidene)piperazin-2-one?
The IUPAC name of (3E)-6-methyl-3-(4-methyl-2-oxopentylidene)piperazin-2-one (CID 6383389) is (3E)-6-methyl-3-(4-methyl-2-oxopentylidene)piperazin-2-one.
What is the SMILES notation for (3E)-6-methyl-3-(4-methyl-2-oxopentylidene)piperazin-2-one?
The canonical SMILES for (3E)-6-methyl-3-(4-methyl-2-oxopentylidene)piperazin-2-one is CC(C)CC(=O)/C=C1/NCC(C)NC1=O.
What is the InChIKey of (3E)-6-methyl-3-(4-methyl-2-oxopentylidene)piperazin-2-one?
The InChIKey is BDVPJBAGLRTNHF-BJMVGYQFSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-7(2)4-9(14)5-10-11(15)13-8(3)6-12-10/h5,7-8,12H,4,6H2,1-3H3,(H,13,15)/b10-5+.
What are the key properties of (3E)-6-methyl-3-(4-methyl-2-oxopentylidene)piperazin-2-one?
(3E)-6-methyl-3-(4-methyl-2-oxopentylidene)piperazin-2-one has a molecular weight of 210.28 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-methyl-3-(4-methyl-2-oxopentylidene)piperazin-2-one is sourced from PubChem (CID 6383389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).