(3E)-3-(azidomethylidene)oxolan-2-one

C5H5N3O2 — CID 5386334

IUPAC(3E)-3-(azidomethylidene)oxolan-2-one
SMILES[N-]=[N+]=N/C=C1\CCOC1=O
InChIInChI=1S/C5H5N3O2/c6-8-7-3-4-1-2-10-5(4)9/h3H,1-2H2/b4-3+
InChIKeyPAGVENXFJOWFEL-ONEGZZNKSA-N
MW139.11 g/mol
LogP1.13
Rot. Bonds1

About (3E)-3-(azidomethylidene)oxolan-2-one

(3E)-3-(azidomethylidene)oxolan-2-one (PubChem CID 5386334) has the molecular formula C5H5N3O2 and a molecular weight of 139.11 g/mol. Its IUPAC name is (3E)-3-(azidomethylidene)oxolan-2-one.

Molecular Properties

Compound Name(3E)-3-(azidomethylidene)oxolan-2-one
PubChem CID5386334
Molecular FormulaC5H5N3O2
Molecular Weight139.11 g/mol
Exact Mass139.04
IUPAC Name(3E)-3-(azidomethylidene)oxolan-2-one
SMILES[N-]=[N+]=N/C=C1\CCOC1=O
InChIInChI=1S/C5H5N3O2/c6-8-7-3-4-1-2-10-5(4)9/h3H,1-2H2/b4-3+
InChIKeyPAGVENXFJOWFEL-ONEGZZNKSA-N
XLogP1.13
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.11
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(azidomethylidene)oxolan-2-one?
The IUPAC name of (3E)-3-(azidomethylidene)oxolan-2-one (CID 5386334) is (3E)-3-(azidomethylidene)oxolan-2-one.
What is the SMILES notation for (3E)-3-(azidomethylidene)oxolan-2-one?
The canonical SMILES for (3E)-3-(azidomethylidene)oxolan-2-one is [N-]=[N+]=N/C=C1\CCOC1=O.
What is the InChIKey of (3E)-3-(azidomethylidene)oxolan-2-one?
The InChIKey is PAGVENXFJOWFEL-ONEGZZNKSA-N. The full InChI is InChI=1S/C5H5N3O2/c6-8-7-3-4-1-2-10-5(4)9/h3H,1-2H2/b4-3+.
What are the key properties of (3E)-3-(azidomethylidene)oxolan-2-one?
(3E)-3-(azidomethylidene)oxolan-2-one has a molecular weight of 139.11 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(azidomethylidene)oxolan-2-one is sourced from PubChem (CID 5386334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).