3-(2-methyl-3,5-dioxopiperazin-1-yl)propanal

C8H12N2O3 — CID 66060825

IUPAC3-(2-methyl-3,5-dioxopiperazin-1-yl)propanal
SMILESCC1C(=O)NC(=O)CN1CCC=O
InChIInChI=1S/C8H12N2O3/c1-6-8(13)9-7(12)5-10(6)3-2-4-11/h4,6H,2-3,5H2,1H3,(H,9,12,13)
InChIKeyLPIJSVJXTANQOO-UHFFFAOYSA-N
MW184.19 g/mol
LogP-1.08
Rot. Bonds3

About 3-(2-methyl-3,5-dioxopiperazin-1-yl)propanal

3-(2-methyl-3,5-dioxopiperazin-1-yl)propanal (PubChem CID 66060825) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-(2-methyl-3,5-dioxopiperazin-1-yl)propanal.

Molecular Properties

Compound Name3-(2-methyl-3,5-dioxopiperazin-1-yl)propanal
PubChem CID66060825
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name3-(2-methyl-3,5-dioxopiperazin-1-yl)propanal
SMILESCC1C(=O)NC(=O)CN1CCC=O
InChIInChI=1S/C8H12N2O3/c1-6-8(13)9-7(12)5-10(6)3-2-4-11/h4,6H,2-3,5H2,1H3,(H,9,12,13)
InChIKeyLPIJSVJXTANQOO-UHFFFAOYSA-N
XLogP-1.08
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-but-3-ynyl-3-methylpiperazine-2,6-dione
CID 66075629
3-methyl-4-[2-(methylamino)ethyl]piperazine-2,6-dione
CID 66062310
4-[2-(tert-butylamino)ethyl]-3-methylpiperazine-2,6-dione
CID 107446487
3-methyl-4-[3-(propan-2-ylamino)propyl]piperazine-2,6-dione
CID 66062891
3-methyl-4-(3-methyl-2-oxobutyl)piperazine-2,6-dione
CID 79395845
3-methyl-4-(3-oxo-3-phenylpropyl)piperazine-2,6-dione
CID 116691840
4-[3-(4-fluorophenyl)-3-oxopropyl]-3-methylpiperazine-2,6-dione
CID 66062553
ethyl 6-(2-methyl-3,5-dioxopiperazin-1-yl)hexanoate
CID 66061766
ethyl (E)-4-(2-methyl-3,5-dioxopiperazin-1-yl)but-2-enoate
CID 80549724
4-[2-(4-iodophenyl)-2-oxoethyl]-3-methylpiperazine-2,6-dione
CID 66061810
methyl 2-hydroxy-2-methyl-3-(2-methyl-3,5-dioxopiperazin-1-yl)propanoate
CID 66063553
4-[(3-bromophenyl)methyl]-3-methylpiperazine-2,6-dione
CID 66074859

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3,5-dioxopiperazin-1-yl)propanal?
The IUPAC name of 3-(2-methyl-3,5-dioxopiperazin-1-yl)propanal (CID 66060825) is 3-(2-methyl-3,5-dioxopiperazin-1-yl)propanal.
What is the SMILES notation for 3-(2-methyl-3,5-dioxopiperazin-1-yl)propanal?
The canonical SMILES for 3-(2-methyl-3,5-dioxopiperazin-1-yl)propanal is CC1C(=O)NC(=O)CN1CCC=O.
What is the InChIKey of 3-(2-methyl-3,5-dioxopiperazin-1-yl)propanal?
The InChIKey is LPIJSVJXTANQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-6-8(13)9-7(12)5-10(6)3-2-4-11/h4,6H,2-3,5H2,1H3,(H,9,12,13).
What are the key properties of 3-(2-methyl-3,5-dioxopiperazin-1-yl)propanal?
3-(2-methyl-3,5-dioxopiperazin-1-yl)propanal has a molecular weight of 184.19 g/mol, XLogP of -1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3,5-dioxopiperazin-1-yl)propanal is sourced from PubChem (CID 66060825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).