5-methyl-4-nitro-1,2-oxazole

C4H4N2O3 — CID 12825780

IUPAC5-methyl-4-nitro-1,2-oxazole
SMILESCc1oncc1[N+](=O)[O-]
InChIInChI=1S/C4H4N2O3/c1-3-4(6(7)8)2-5-9-3/h2H,1H3
InChIKeyNYVORXIBNGBOCV-UHFFFAOYSA-N
MW128.09 g/mol
LogP0.89
Rot. Bonds1

About 5-methyl-4-nitro-1,2-oxazole

5-methyl-4-nitro-1,2-oxazole (PubChem CID 12825780) has the molecular formula C4H4N2O3 and a molecular weight of 128.09 g/mol. Its IUPAC name is 5-methyl-4-nitro-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-4-nitro-1,2-oxazole
PubChem CID12825780
Molecular FormulaC4H4N2O3
Molecular Weight128.09 g/mol
Exact Mass128.02
IUPAC Name5-methyl-4-nitro-1,2-oxazole
SMILESCc1oncc1[N+](=O)[O-]
InChIInChI=1S/C4H4N2O3/c1-3-4(6(7)8)2-5-9-3/h2H,1H3
InChIKeyNYVORXIBNGBOCV-UHFFFAOYSA-N
XLogP0.89
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.09
LogP ≤ 50.89
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 5-methyl-4-nitro-1,2-oxazole?
The IUPAC name of 5-methyl-4-nitro-1,2-oxazole (CID 12825780) is 5-methyl-4-nitro-1,2-oxazole.
What is the SMILES notation for 5-methyl-4-nitro-1,2-oxazole?
The canonical SMILES for 5-methyl-4-nitro-1,2-oxazole is Cc1oncc1[N+](=O)[O-].
What is the InChIKey of 5-methyl-4-nitro-1,2-oxazole?
The InChIKey is NYVORXIBNGBOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O3/c1-3-4(6(7)8)2-5-9-3/h2H,1H3.
What are the key properties of 5-methyl-4-nitro-1,2-oxazole?
5-methyl-4-nitro-1,2-oxazole has a molecular weight of 128.09 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-nitro-1,2-oxazole is sourced from PubChem (CID 12825780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).