5-methoxy-3-methyl-4-nitro-1,2-oxazole

C5H6N2O4 — CID 12794616

IUPAC5-methoxy-3-methyl-4-nitro-1,2-oxazole
SMILESCOc1onc(C)c1[N+](=O)[O-]
InChIInChI=1S/C5H6N2O4/c1-3-4(7(8)9)5(10-2)11-6-3/h1-2H3
InChIKeyAJJABQQRFHZVQL-UHFFFAOYSA-N
MW158.11 g/mol
LogP0.90
Rot. Bonds2

About 5-methoxy-3-methyl-4-nitro-1,2-oxazole

5-methoxy-3-methyl-4-nitro-1,2-oxazole (PubChem CID 12794616) has the molecular formula C5H6N2O4 and a molecular weight of 158.11 g/mol. Its IUPAC name is 5-methoxy-3-methyl-4-nitro-1,2-oxazole.

Molecular Properties

Compound Name5-methoxy-3-methyl-4-nitro-1,2-oxazole
PubChem CID12794616
Molecular FormulaC5H6N2O4
Molecular Weight158.11 g/mol
Exact Mass158.03
IUPAC Name5-methoxy-3-methyl-4-nitro-1,2-oxazole
SMILESCOc1onc(C)c1[N+](=O)[O-]
InChIInChI=1S/C5H6N2O4/c1-3-4(7(8)9)5(10-2)11-6-3/h1-2H3
InChIKeyAJJABQQRFHZVQL-UHFFFAOYSA-N
XLogP0.90
TPSA78.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.11
LogP ≤ 50.90
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 5-methoxy-3-methyl-4-nitro-1,2-oxazole?
The IUPAC name of 5-methoxy-3-methyl-4-nitro-1,2-oxazole (CID 12794616) is 5-methoxy-3-methyl-4-nitro-1,2-oxazole.
What is the SMILES notation for 5-methoxy-3-methyl-4-nitro-1,2-oxazole?
The canonical SMILES for 5-methoxy-3-methyl-4-nitro-1,2-oxazole is COc1onc(C)c1[N+](=O)[O-].
What is the InChIKey of 5-methoxy-3-methyl-4-nitro-1,2-oxazole?
The InChIKey is AJJABQQRFHZVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O4/c1-3-4(7(8)9)5(10-2)11-6-3/h1-2H3.
What are the key properties of 5-methoxy-3-methyl-4-nitro-1,2-oxazole?
5-methoxy-3-methyl-4-nitro-1,2-oxazole has a molecular weight of 158.11 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-methyl-4-nitro-1,2-oxazole is sourced from PubChem (CID 12794616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).