3-diazooxan-2-one

C5H6N2O2 — CID 172761167

IUPAC3-diazooxan-2-one
SMILES[N-]=[N+]=C1CCCOC1=O
InChIInChI=1S/C5H6N2O2/c6-7-4-2-1-3-9-5(4)8/h1-3H2
InChIKeyLRYQCJAZIIVCLR-UHFFFAOYSA-N
MW126.11 g/mol
LogP-0.01
Rot. Bonds

About 3-diazooxan-2-one

3-diazooxan-2-one (PubChem CID 172761167) has the molecular formula C5H6N2O2 and a molecular weight of 126.11 g/mol. Its IUPAC name is 3-diazooxan-2-one.

Molecular Properties

Compound Name3-diazooxan-2-one
PubChem CID172761167
Molecular FormulaC5H6N2O2
Molecular Weight126.11 g/mol
Exact Mass126.04
IUPAC Name3-diazooxan-2-one
SMILES[N-]=[N+]=C1CCCOC1=O
InChIInChI=1S/C5H6N2O2/c6-7-4-2-1-3-9-5(4)8/h1-3H2
InChIKeyLRYQCJAZIIVCLR-UHFFFAOYSA-N
XLogP-0.01
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_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 3-diazooxan-2-one?
The IUPAC name of 3-diazooxan-2-one (CID 172761167) is 3-diazooxan-2-one.
What is the SMILES notation for 3-diazooxan-2-one?
The canonical SMILES for 3-diazooxan-2-one is [N-]=[N+]=C1CCCOC1=O.
What is the InChIKey of 3-diazooxan-2-one?
The InChIKey is LRYQCJAZIIVCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2/c6-7-4-2-1-3-9-5(4)8/h1-3H2.
What are the key properties of 3-diazooxan-2-one?
3-diazooxan-2-one has a molecular weight of 126.11 g/mol, XLogP of -0.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diazooxan-2-one is sourced from PubChem (CID 172761167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).