2-bromo-1-[3-(dihydroxyamino)-3-nitroazetidin-1-yl]ethanone

C5H8BrN3O5 — CID 88534950

IUPAC2-bromo-1-[3-(dihydroxyamino)-3-nitroazetidin-1-yl]ethanone
SMILESO=C(CBr)N1CC(N(O)O)([N+](=O)[O-])C1
InChIInChI=1S/C5H8BrN3O5/c6-1-4(10)7-2-5(3-7,8(11)12)9(13)14/h11-12H,1-3H2
InChIKeyXMPUYPUTJJLLGB-UHFFFAOYSA-N
MW270.04 g/mol
LogP-0.72
Rot. Bonds3

About 2-bromo-1-[3-(dihydroxyamino)-3-nitroazetidin-1-yl]ethanone

2-bromo-1-[3-(dihydroxyamino)-3-nitroazetidin-1-yl]ethanone (PubChem CID 88534950) has the molecular formula C5H8BrN3O5 and a molecular weight of 270.04 g/mol. Its IUPAC name is 2-bromo-1-[3-(dihydroxyamino)-3-nitroazetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[3-(dihydroxyamino)-3-nitroazetidin-1-yl]ethanone
PubChem CID88534950
Molecular FormulaC5H8BrN3O5
Molecular Weight270.04 g/mol
Exact Mass268.96
IUPAC Name2-bromo-1-[3-(dihydroxyamino)-3-nitroazetidin-1-yl]ethanone
SMILESO=C(CBr)N1CC(N(O)O)([N+](=O)[O-])C1
InChIInChI=1S/C5H8BrN3O5/c6-1-4(10)7-2-5(3-7,8(11)12)9(13)14/h11-12H,1-3H2
InChIKeyXMPUYPUTJJLLGB-UHFFFAOYSA-N
XLogP-0.72
TPSA107.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.04
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-(dihydroxyamino)-3-nitroazetidin-1-yl]ethanone?
The IUPAC name of 2-bromo-1-[3-(dihydroxyamino)-3-nitroazetidin-1-yl]ethanone (CID 88534950) is 2-bromo-1-[3-(dihydroxyamino)-3-nitroazetidin-1-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[3-(dihydroxyamino)-3-nitroazetidin-1-yl]ethanone?
The canonical SMILES for 2-bromo-1-[3-(dihydroxyamino)-3-nitroazetidin-1-yl]ethanone is O=C(CBr)N1CC(N(O)O)([N+](=O)[O-])C1.
What is the InChIKey of 2-bromo-1-[3-(dihydroxyamino)-3-nitroazetidin-1-yl]ethanone?
The InChIKey is XMPUYPUTJJLLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrN3O5/c6-1-4(10)7-2-5(3-7,8(11)12)9(13)14/h11-12H,1-3H2.
What are the key properties of 2-bromo-1-[3-(dihydroxyamino)-3-nitroazetidin-1-yl]ethanone?
2-bromo-1-[3-(dihydroxyamino)-3-nitroazetidin-1-yl]ethanone has a molecular weight of 270.04 g/mol, XLogP of -0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-(dihydroxyamino)-3-nitroazetidin-1-yl]ethanone is sourced from PubChem (CID 88534950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).