2-(1,3-dioxoisoindol-2-yl)-2-piperazin-1-ylacetaldehyde

C14H15N3O3 — CID 90700522

IUPAC2-(1,3-dioxoisoindol-2-yl)-2-piperazin-1-ylacetaldehyde
SMILESO=CC(N1CCNCC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15N3O3/c18-9-12(16-7-5-15-6-8-16)17-13(19)10-3-1-2-4-11(10)14(17)20/h1-4,9,12,15H,5-8H2
InChIKeyDQHLBYHUSJKWHB-UHFFFAOYSA-N
MW273.29 g/mol
LogP-0.29
Rot. Bonds3

About 2-(1,3-dioxoisoindol-2-yl)-2-piperazin-1-ylacetaldehyde

2-(1,3-dioxoisoindol-2-yl)-2-piperazin-1-ylacetaldehyde (PubChem CID 90700522) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-2-piperazin-1-ylacetaldehyde.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-2-piperazin-1-ylacetaldehyde
PubChem CID90700522
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-2-piperazin-1-ylacetaldehyde
SMILESO=CC(N1CCNCC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15N3O3/c18-9-12(16-7-5-15-6-8-16)17-13(19)10-3-1-2-4-11(10)14(17)20/h1-4,9,12,15H,5-8H2
InChIKeyDQHLBYHUSJKWHB-UHFFFAOYSA-N
XLogP-0.29
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-di(piperazin-1-yl)acetaldehyde
CID 87096321
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanal
CID 18607607
2-(2-cyclohexyl-2-piperazin-1-ylethyl)isoindole-1,3-dione
CID 58786552
propan-2-yl 4-(1,3-dioxoisoindol-2-yl)-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoate
CID 14951029
2-[(2R)-1-(azetidin-3-ylidene)propan-2-yl]isoindole-1,3-dione
CID 175377766
2-methylisoindole-1,3-dione;piperidine
CID 153376535
2-(1,3-dioxoisoindol-2-yl)pentanal
CID 171511019
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanal
CID 11572698
2-(2-piperidin-4-ylideneethyl)isoindole-1,3-dione
CID 18695517
2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanal
CID 175903469
1-piperazin-1-ylindole-2,3-dione
CID 22714251
1-[bromo(phenyl)methyl]piperazine
CID 174618409

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-2-piperazin-1-ylacetaldehyde?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-2-piperazin-1-ylacetaldehyde (CID 90700522) is 2-(1,3-dioxoisoindol-2-yl)-2-piperazin-1-ylacetaldehyde.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-2-piperazin-1-ylacetaldehyde?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-2-piperazin-1-ylacetaldehyde is O=CC(N1CCNCC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-2-piperazin-1-ylacetaldehyde?
The InChIKey is DQHLBYHUSJKWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c18-9-12(16-7-5-15-6-8-16)17-13(19)10-3-1-2-4-11(10)14(17)20/h1-4,9,12,15H,5-8H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-2-piperazin-1-ylacetaldehyde?
2-(1,3-dioxoisoindol-2-yl)-2-piperazin-1-ylacetaldehyde has a molecular weight of 273.29 g/mol, XLogP of -0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-2-piperazin-1-ylacetaldehyde is sourced from PubChem (CID 90700522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).