3-diazopiperidin-2-one

C5H7N3O — CID 11332462

IUPAC3-diazopiperidin-2-one
SMILES[N-]=[N+]=C1CCCNC1=O
InChIInChI=1S/C5H7N3O/c6-8-4-2-1-3-7-5(4)9/h1-3H2,(H,7,9)
InChIKeySHPIODBBHQGMOA-UHFFFAOYSA-N
MW125.13 g/mol
LogP-0.43
Rot. Bonds

About 3-diazopiperidin-2-one

3-diazopiperidin-2-one (PubChem CID 11332462) has the molecular formula C5H7N3O and a molecular weight of 125.13 g/mol. Its IUPAC name is 3-diazopiperidin-2-one.

Molecular Properties

Compound Name3-diazopiperidin-2-one
PubChem CID11332462
Molecular FormulaC5H7N3O
Molecular Weight125.13 g/mol
Exact Mass125.06
IUPAC Name3-diazopiperidin-2-one
SMILES[N-]=[N+]=C1CCCNC1=O
InChIInChI=1S/C5H7N3O/c6-8-4-2-1-3-7-5(4)9/h1-3H2,(H,7,9)
InChIKeySHPIODBBHQGMOA-UHFFFAOYSA-N
XLogP-0.43
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-diazopiperidin-2-one?
The IUPAC name of 3-diazopiperidin-2-one (CID 11332462) is 3-diazopiperidin-2-one.
What is the SMILES notation for 3-diazopiperidin-2-one?
The canonical SMILES for 3-diazopiperidin-2-one is [N-]=[N+]=C1CCCNC1=O.
What is the InChIKey of 3-diazopiperidin-2-one?
The InChIKey is SHPIODBBHQGMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O/c6-8-4-2-1-3-7-5(4)9/h1-3H2,(H,7,9).
What are the key properties of 3-diazopiperidin-2-one?
3-diazopiperidin-2-one has a molecular weight of 125.13 g/mol, XLogP of -0.43, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diazopiperidin-2-one is sourced from PubChem (CID 11332462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).