2,2-diamino-4-oxa-1-azabicyclo[3.2.0]heptan-7-one

C5H9N3O2 — CID 70129664

IUPAC2,2-diamino-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
SMILESNC1(N)COC2CC(=O)N21
InChIInChI=1S/C5H9N3O2/c6-5(7)2-10-4-1-3(9)8(4)5/h4H,1-2,6-7H2
InChIKeyHFYDYBNHHJMZMK-UHFFFAOYSA-N
MW143.15 g/mol
LogP-1.85
Rot. Bonds

About 2,2-diamino-4-oxa-1-azabicyclo[3.2.0]heptan-7-one

2,2-diamino-4-oxa-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 70129664) has the molecular formula C5H9N3O2 and a molecular weight of 143.15 g/mol. Its IUPAC name is 2,2-diamino-4-oxa-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name2,2-diamino-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID70129664
Molecular FormulaC5H9N3O2
Molecular Weight143.15 g/mol
Exact Mass143.07
IUPAC Name2,2-diamino-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
SMILESNC1(N)COC2CC(=O)N21
InChIInChI=1S/C5H9N3O2/c6-5(7)2-10-4-1-3(9)8(4)5/h4H,1-2,6-7H2
InChIKeyHFYDYBNHHJMZMK-UHFFFAOYSA-N
XLogP-1.85
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.15
LogP ≤ 5-1.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-diamino-4-oxa-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of 2,2-diamino-4-oxa-1-azabicyclo[3.2.0]heptan-7-one (CID 70129664) is 2,2-diamino-4-oxa-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for 2,2-diamino-4-oxa-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for 2,2-diamino-4-oxa-1-azabicyclo[3.2.0]heptan-7-one is NC1(N)COC2CC(=O)N21.
What is the InChIKey of 2,2-diamino-4-oxa-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is HFYDYBNHHJMZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O2/c6-5(7)2-10-4-1-3(9)8(4)5/h4H,1-2,6-7H2.
What are the key properties of 2,2-diamino-4-oxa-1-azabicyclo[3.2.0]heptan-7-one?
2,2-diamino-4-oxa-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 143.15 g/mol, XLogP of -1.85, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diamino-4-oxa-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 70129664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).