1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]triazole-4-carbaldehyde

C9H10N4O3 — CID 66216578

IUPAC1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(CC(=O)N2CCCC2=O)nn1
InChIInChI=1S/C9H10N4O3/c14-6-7-4-12(11-10-7)5-9(16)13-3-1-2-8(13)15/h4,6H,1-3,5H2
InChIKeyMYXIKYSUVHLGNY-UHFFFAOYSA-N
MW222.20 g/mol
LogP-0.76
Rot. Bonds3

About 1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]triazole-4-carbaldehyde

1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]triazole-4-carbaldehyde (PubChem CID 66216578) has the molecular formula C9H10N4O3 and a molecular weight of 222.20 g/mol. Its IUPAC name is 1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]triazole-4-carbaldehyde
PubChem CID66216578
Molecular FormulaC9H10N4O3
Molecular Weight222.20 g/mol
Exact Mass222.08
IUPAC Name1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(CC(=O)N2CCCC2=O)nn1
InChIInChI=1S/C9H10N4O3/c14-6-7-4-12(11-10-7)5-9(16)13-3-1-2-8(13)15/h4,6H,1-3,5H2
InChIKeyMYXIKYSUVHLGNY-UHFFFAOYSA-N
XLogP-0.76
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 5-0.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]triazole-4-carbaldehyde (CID 66216578) is 1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]triazole-4-carbaldehyde is O=Cc1cn(CC(=O)N2CCCC2=O)nn1.
What is the InChIKey of 1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]triazole-4-carbaldehyde?
The InChIKey is MYXIKYSUVHLGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3/c14-6-7-4-12(11-10-7)5-9(16)13-3-1-2-8(13)15/h4,6H,1-3,5H2.
What are the key properties of 1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]triazole-4-carbaldehyde?
1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]triazole-4-carbaldehyde has a molecular weight of 222.20 g/mol, XLogP of -0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]triazole-4-carbaldehyde is sourced from PubChem (CID 66216578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).