6-(3,5-dioxopiperazin-1-yl)-5-methylpyridine-3-carbaldehyde

C11H11N3O3 — CID 80631216

IUPAC6-(3,5-dioxopiperazin-1-yl)-5-methylpyridine-3-carbaldehyde
SMILESCc1cc(C=O)cnc1N1CC(=O)NC(=O)C1
InChIInChI=1S/C11H11N3O3/c1-7-2-8(6-15)3-12-11(7)14-4-9(16)13-10(17)5-14/h2-3,6H,4-5H2,1H3,(H,13,16,17)
InChIKeyXSRSTVDXRWFNND-UHFFFAOYSA-N
MW233.23 g/mol
LogP-0.33
Rot. Bonds2

About 6-(3,5-dioxopiperazin-1-yl)-5-methylpyridine-3-carbaldehyde

6-(3,5-dioxopiperazin-1-yl)-5-methylpyridine-3-carbaldehyde (PubChem CID 80631216) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 6-(3,5-dioxopiperazin-1-yl)-5-methylpyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-(3,5-dioxopiperazin-1-yl)-5-methylpyridine-3-carbaldehyde
PubChem CID80631216
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name6-(3,5-dioxopiperazin-1-yl)-5-methylpyridine-3-carbaldehyde
SMILESCc1cc(C=O)cnc1N1CC(=O)NC(=O)C1
InChIInChI=1S/C11H11N3O3/c1-7-2-8(6-15)3-12-11(7)14-4-9(16)13-10(17)5-14/h2-3,6H,4-5H2,1H3,(H,13,16,17)
InChIKeyXSRSTVDXRWFNND-UHFFFAOYSA-N
XLogP-0.33
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 5-0.33
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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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dioxopiperazin-1-yl)-5-methylpyridine-3-carbaldehyde?
The IUPAC name of 6-(3,5-dioxopiperazin-1-yl)-5-methylpyridine-3-carbaldehyde (CID 80631216) is 6-(3,5-dioxopiperazin-1-yl)-5-methylpyridine-3-carbaldehyde.
What is the SMILES notation for 6-(3,5-dioxopiperazin-1-yl)-5-methylpyridine-3-carbaldehyde?
The canonical SMILES for 6-(3,5-dioxopiperazin-1-yl)-5-methylpyridine-3-carbaldehyde is Cc1cc(C=O)cnc1N1CC(=O)NC(=O)C1.
What is the InChIKey of 6-(3,5-dioxopiperazin-1-yl)-5-methylpyridine-3-carbaldehyde?
The InChIKey is XSRSTVDXRWFNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-7-2-8(6-15)3-12-11(7)14-4-9(16)13-10(17)5-14/h2-3,6H,4-5H2,1H3,(H,13,16,17).
What are the key properties of 6-(3,5-dioxopiperazin-1-yl)-5-methylpyridine-3-carbaldehyde?
6-(3,5-dioxopiperazin-1-yl)-5-methylpyridine-3-carbaldehyde has a molecular weight of 233.23 g/mol, XLogP of -0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dioxopiperazin-1-yl)-5-methylpyridine-3-carbaldehyde is sourced from PubChem (CID 80631216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).