2,3-dimethyl-4-nitro-1,2-oxazol-5-one

C5H6N2O4 — CID 12793037

IUPAC2,3-dimethyl-4-nitro-1,2-oxazol-5-one
SMILESCc1c([N+](=O)[O-])c(=O)on1C
InChIInChI=1S/C5H6N2O4/c1-3-4(7(9)10)5(8)11-6(3)2/h1-2H3
InChIKeyWIWFWZFOQOZETD-UHFFFAOYSA-N
MW158.11 g/mol
LogP0.19
Rot. Bonds1

About 2,3-dimethyl-4-nitro-1,2-oxazol-5-one

2,3-dimethyl-4-nitro-1,2-oxazol-5-one (PubChem CID 12793037) has the molecular formula C5H6N2O4 and a molecular weight of 158.11 g/mol. Its IUPAC name is 2,3-dimethyl-4-nitro-1,2-oxazol-5-one.

Molecular Properties

Compound Name2,3-dimethyl-4-nitro-1,2-oxazol-5-one
PubChem CID12793037
Molecular FormulaC5H6N2O4
Molecular Weight158.11 g/mol
Exact Mass158.03
IUPAC Name2,3-dimethyl-4-nitro-1,2-oxazol-5-one
SMILESCc1c([N+](=O)[O-])c(=O)on1C
InChIInChI=1S/C5H6N2O4/c1-3-4(7(9)10)5(8)11-6(3)2/h1-2H3
InChIKeyWIWFWZFOQOZETD-UHFFFAOYSA-N
XLogP0.19
TPSA78.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.11
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2,3-dimethyl-4-nitro-1,2-oxazol-5-one?
The IUPAC name of 2,3-dimethyl-4-nitro-1,2-oxazol-5-one (CID 12793037) is 2,3-dimethyl-4-nitro-1,2-oxazol-5-one.
What is the SMILES notation for 2,3-dimethyl-4-nitro-1,2-oxazol-5-one?
The canonical SMILES for 2,3-dimethyl-4-nitro-1,2-oxazol-5-one is Cc1c([N+](=O)[O-])c(=O)on1C.
What is the InChIKey of 2,3-dimethyl-4-nitro-1,2-oxazol-5-one?
The InChIKey is WIWFWZFOQOZETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O4/c1-3-4(7(9)10)5(8)11-6(3)2/h1-2H3.
What are the key properties of 2,3-dimethyl-4-nitro-1,2-oxazol-5-one?
2,3-dimethyl-4-nitro-1,2-oxazol-5-one has a molecular weight of 158.11 g/mol, XLogP of 0.19, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-nitro-1,2-oxazol-5-one is sourced from PubChem (CID 12793037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).