3-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]propanal

C14H16N2O3 — CID 117404708

IUPAC3-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]propanal
SMILESCN1CCN(c2cccc(CCC=O)c2)C(=O)C1=O
InChIInChI=1S/C14H16N2O3/c1-15-7-8-16(14(19)13(15)18)12-6-2-4-11(10-12)5-3-9-17/h2,4,6,9-10H,3,5,7-8H2,1H3
InChIKeyKLLXPIYBAPUHKE-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.62
Rot. Bonds4

About 3-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]propanal

3-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]propanal (PubChem CID 117404708) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]propanal.

Molecular Properties

Compound Name3-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]propanal
PubChem CID117404708
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]propanal
SMILESCN1CCN(c2cccc(CCC=O)c2)C(=O)C1=O
InChIInChI=1S/C14H16N2O3/c1-15-7-8-16(14(19)13(15)18)12-6-2-4-11(10-12)5-3-9-17/h2,4,6,9-10H,3,5,7-8H2,1H3
InChIKeyKLLXPIYBAPUHKE-UHFFFAOYSA-N
XLogP0.62
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[3-(2-oxopropyl)phenyl]piperazine-2,3-dione
CID 117404686
1-(3-fluorophenyl)-4-methylpiperazine-2,3-dione
CID 117026431
3-[3-(4,5-dihydroimidazol-1-yl)phenyl]propanal
CID 117290888
1-[4-(2-aminoethyl)phenyl]-4-methylpiperazine-2,3-dione
CID 117370701
1-[4-(2-hydroxyethyl)phenyl]-4-methylpiperazine-2,3-dione
CID 117373475
1-[4-(2-aminooxyethyl)phenyl]-4-methylpiperazine-2,3-dione
CID 117412529
1-[3-(3-hydroxypropyl)phenyl]-4-methylpiperazine-2,5-dione
CID 117410325
1-(1,3-benzodioxol-5-yl)-4-methylpiperazine-2,3-dione
CID 117026437
3-(2-methyl-3-oxo-1H-isoindol-5-yl)propanal
CID 117291557
6-[3-(hydroxymethyl)phenyl]-2,9-dimethyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 146420035
2-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]acetaldehyde
CID 57444342
3-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanal
CID 117368103

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]propanal?
The IUPAC name of 3-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]propanal (CID 117404708) is 3-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]propanal.
What is the SMILES notation for 3-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]propanal?
The canonical SMILES for 3-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]propanal is CN1CCN(c2cccc(CCC=O)c2)C(=O)C1=O.
What is the InChIKey of 3-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]propanal?
The InChIKey is KLLXPIYBAPUHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-15-7-8-16(14(19)13(15)18)12-6-2-4-11(10-12)5-3-9-17/h2,4,6,9-10H,3,5,7-8H2,1H3.
What are the key properties of 3-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]propanal?
3-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]propanal has a molecular weight of 260.29 g/mol, XLogP of 0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]propanal is sourced from PubChem (CID 117404708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).