2-oxo-2-(2-oxo-1,3-diazinan-1-yl)acetaldehyde

C6H8N2O3 — CID 59934959

IUPAC2-oxo-2-(2-oxo-1,3-diazinan-1-yl)acetaldehyde
SMILESO=CC(=O)N1CCCNC1=O
InChIInChI=1S/C6H8N2O3/c9-4-5(10)8-3-1-2-7-6(8)11/h4H,1-3H2,(H,7,11)
InChIKeyYQYPHDQLQPPRRC-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.87
Rot. Bonds1

About 2-oxo-2-(2-oxo-1,3-diazinan-1-yl)acetaldehyde

2-oxo-2-(2-oxo-1,3-diazinan-1-yl)acetaldehyde (PubChem CID 59934959) has the molecular formula C6H8N2O3 and a molecular weight of 156.14 g/mol. Its IUPAC name is 2-oxo-2-(2-oxo-1,3-diazinan-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-oxo-2-(2-oxo-1,3-diazinan-1-yl)acetaldehyde
PubChem CID59934959
Molecular FormulaC6H8N2O3
Molecular Weight156.14 g/mol
Exact Mass156.05
IUPAC Name2-oxo-2-(2-oxo-1,3-diazinan-1-yl)acetaldehyde
SMILESO=CC(=O)N1CCCNC1=O
InChIInChI=1S/C6H8N2O3/c9-4-5(10)8-3-1-2-7-6(8)11/h4H,1-3H2,(H,7,11)
InChIKeyYQYPHDQLQPPRRC-UHFFFAOYSA-N
XLogP-0.87
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(2-oxo-1,3-diazinan-1-yl)acetaldehyde?
The IUPAC name of 2-oxo-2-(2-oxo-1,3-diazinan-1-yl)acetaldehyde (CID 59934959) is 2-oxo-2-(2-oxo-1,3-diazinan-1-yl)acetaldehyde.
What is the SMILES notation for 2-oxo-2-(2-oxo-1,3-diazinan-1-yl)acetaldehyde?
The canonical SMILES for 2-oxo-2-(2-oxo-1,3-diazinan-1-yl)acetaldehyde is O=CC(=O)N1CCCNC1=O.
What is the InChIKey of 2-oxo-2-(2-oxo-1,3-diazinan-1-yl)acetaldehyde?
The InChIKey is YQYPHDQLQPPRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3/c9-4-5(10)8-3-1-2-7-6(8)11/h4H,1-3H2,(H,7,11).
What are the key properties of 2-oxo-2-(2-oxo-1,3-diazinan-1-yl)acetaldehyde?
2-oxo-2-(2-oxo-1,3-diazinan-1-yl)acetaldehyde has a molecular weight of 156.14 g/mol, XLogP of -0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(2-oxo-1,3-diazinan-1-yl)acetaldehyde is sourced from PubChem (CID 59934959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).