3-azido-2-oxopropanal

C3H3N3O2 — CID 54201527

IUPAC3-azido-2-oxopropanal
SMILES[N-]=[N+]=NCC(=O)C=O
InChIInChI=1S/C3H3N3O2/c4-6-5-1-3(8)2-7/h2H,1H2
InChIKeyFCUVHQJQULHOJM-UHFFFAOYSA-N
MW113.08 g/mol
LogP0.06
Rot. Bonds3

About 3-azido-2-oxopropanal

3-azido-2-oxopropanal (PubChem CID 54201527) has the molecular formula C3H3N3O2 and a molecular weight of 113.08 g/mol. Its IUPAC name is 3-azido-2-oxopropanal.

Molecular Properties

Compound Name3-azido-2-oxopropanal
PubChem CID54201527
Molecular FormulaC3H3N3O2
Molecular Weight113.08 g/mol
Exact Mass113.02
IUPAC Name3-azido-2-oxopropanal
SMILES[N-]=[N+]=NCC(=O)C=O
InChIInChI=1S/C3H3N3O2/c4-6-5-1-3(8)2-7/h2H,1H2
InChIKeyFCUVHQJQULHOJM-UHFFFAOYSA-N
XLogP0.06
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.08
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-azido-2-oxopropanal?
The IUPAC name of 3-azido-2-oxopropanal (CID 54201527) is 3-azido-2-oxopropanal.
What is the SMILES notation for 3-azido-2-oxopropanal?
The canonical SMILES for 3-azido-2-oxopropanal is [N-]=[N+]=NCC(=O)C=O.
What is the InChIKey of 3-azido-2-oxopropanal?
The InChIKey is FCUVHQJQULHOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N3O2/c4-6-5-1-3(8)2-7/h2H,1H2.
What are the key properties of 3-azido-2-oxopropanal?
3-azido-2-oxopropanal has a molecular weight of 113.08 g/mol, XLogP of 0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-2-oxopropanal is sourced from PubChem (CID 54201527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).