2-nitrooxirane-2,3-diol

C2H3NO5 — CID 156688555

IUPAC2-nitrooxirane-2,3-diol
SMILESO=[N+]([O-])C1(O)OC1O
InChIInChI=1S/C2H3NO5/c4-1-2(5,8-1)3(6)7/h1,4-5H
InChIKeyLWCYUVJGPCMRND-UHFFFAOYSA-N
MW121.05 g/mol
LogP-1.74
Rot. Bonds1

About 2-nitrooxirane-2,3-diol

2-nitrooxirane-2,3-diol (PubChem CID 156688555) has the molecular formula C2H3NO5 and a molecular weight of 121.05 g/mol. Its IUPAC name is 2-nitrooxirane-2,3-diol.

Molecular Properties

Compound Name2-nitrooxirane-2,3-diol
PubChem CID156688555
Molecular FormulaC2H3NO5
Molecular Weight121.05 g/mol
Exact Mass121.00
IUPAC Name2-nitrooxirane-2,3-diol
SMILESO=[N+]([O-])C1(O)OC1O
InChIInChI=1S/C2H3NO5/c4-1-2(5,8-1)3(6)7/h1,4-5H
InChIKeyLWCYUVJGPCMRND-UHFFFAOYSA-N
XLogP-1.74
TPSA96.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.05
LogP ≤ 5-1.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-nitrooxirane-2,3-diol?
The IUPAC name of 2-nitrooxirane-2,3-diol (CID 156688555) is 2-nitrooxirane-2,3-diol.
What is the SMILES notation for 2-nitrooxirane-2,3-diol?
The canonical SMILES for 2-nitrooxirane-2,3-diol is O=[N+]([O-])C1(O)OC1O.
What is the InChIKey of 2-nitrooxirane-2,3-diol?
The InChIKey is LWCYUVJGPCMRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3NO5/c4-1-2(5,8-1)3(6)7/h1,4-5H.
What are the key properties of 2-nitrooxirane-2,3-diol?
2-nitrooxirane-2,3-diol has a molecular weight of 121.05 g/mol, XLogP of -1.74, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrooxirane-2,3-diol is sourced from PubChem (CID 156688555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).