3-nitro-1,2-oxazole

C3H2N2O3 — CID 13009112

IUPAC3-nitro-1,2-oxazole
SMILESO=[N+]([O-])c1ccon1
InChIInChI=1S/C3H2N2O3/c6-5(7)3-1-2-8-4-3/h1-2H
InChIKeyAOIHSSHDSKUPRK-UHFFFAOYSA-N
MW114.06 g/mol
LogP0.58
Rot. Bonds1

About 3-nitro-1,2-oxazole

3-nitro-1,2-oxazole (PubChem CID 13009112) has the molecular formula C3H2N2O3 and a molecular weight of 114.06 g/mol. Its IUPAC name is 3-nitro-1,2-oxazole.

Molecular Properties

Compound Name3-nitro-1,2-oxazole
PubChem CID13009112
Molecular FormulaC3H2N2O3
Molecular Weight114.06 g/mol
Exact Mass114.01
IUPAC Name3-nitro-1,2-oxazole
SMILESO=[N+]([O-])c1ccon1
InChIInChI=1S/C3H2N2O3/c6-5(7)3-1-2-8-4-3/h1-2H
InChIKeyAOIHSSHDSKUPRK-UHFFFAOYSA-N
XLogP0.58
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.06
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 3-nitro-1,2-oxazole?
The IUPAC name of 3-nitro-1,2-oxazole (CID 13009112) is 3-nitro-1,2-oxazole.
What is the SMILES notation for 3-nitro-1,2-oxazole?
The canonical SMILES for 3-nitro-1,2-oxazole is O=[N+]([O-])c1ccon1.
What is the InChIKey of 3-nitro-1,2-oxazole?
The InChIKey is AOIHSSHDSKUPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2N2O3/c6-5(7)3-1-2-8-4-3/h1-2H.
What are the key properties of 3-nitro-1,2-oxazole?
3-nitro-1,2-oxazole has a molecular weight of 114.06 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1,2-oxazole is sourced from PubChem (CID 13009112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).