3-amino-1,2,4-oxadiazole-5-carbaldehyde

C3H3N3O2 — CID 174406098

IUPAC3-amino-1,2,4-oxadiazole-5-carbaldehyde
SMILESNc1noc(C=O)n1
InChIInChI=1S/C3H3N3O2/c4-3-5-2(1-7)8-6-3/h1H,(H2,4,6)
InChIKeyUJIVYERMPVZRFG-UHFFFAOYSA-N
MW113.08 g/mol
LogP-0.54
Rot. Bonds1

About 3-amino-1,2,4-oxadiazole-5-carbaldehyde

3-amino-1,2,4-oxadiazole-5-carbaldehyde (PubChem CID 174406098) has the molecular formula C3H3N3O2 and a molecular weight of 113.08 g/mol. Its IUPAC name is 3-amino-1,2,4-oxadiazole-5-carbaldehyde.

Molecular Properties

Compound Name3-amino-1,2,4-oxadiazole-5-carbaldehyde
PubChem CID174406098
Molecular FormulaC3H3N3O2
Molecular Weight113.08 g/mol
Exact Mass113.02
IUPAC Name3-amino-1,2,4-oxadiazole-5-carbaldehyde
SMILESNc1noc(C=O)n1
InChIInChI=1S/C3H3N3O2/c4-3-5-2(1-7)8-6-3/h1H,(H2,4,6)
InChIKeyUJIVYERMPVZRFG-UHFFFAOYSA-N
XLogP-0.54
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.08
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1,2,4-oxadiazole-5-carbaldehyde?
The IUPAC name of 3-amino-1,2,4-oxadiazole-5-carbaldehyde (CID 174406098) is 3-amino-1,2,4-oxadiazole-5-carbaldehyde.
What is the SMILES notation for 3-amino-1,2,4-oxadiazole-5-carbaldehyde?
The canonical SMILES for 3-amino-1,2,4-oxadiazole-5-carbaldehyde is Nc1noc(C=O)n1.
What is the InChIKey of 3-amino-1,2,4-oxadiazole-5-carbaldehyde?
The InChIKey is UJIVYERMPVZRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N3O2/c4-3-5-2(1-7)8-6-3/h1H,(H2,4,6).
What are the key properties of 3-amino-1,2,4-oxadiazole-5-carbaldehyde?
3-amino-1,2,4-oxadiazole-5-carbaldehyde has a molecular weight of 113.08 g/mol, XLogP of -0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,2,4-oxadiazole-5-carbaldehyde is sourced from PubChem (CID 174406098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).