3-(4-methoxyphenyl)-5-methyl-4-nitro-1,2-oxazole

C11H10N2O4 — CID 154708659

IUPAC3-(4-methoxyphenyl)-5-methyl-4-nitro-1,2-oxazole
SMILESCOc1ccc(-c2noc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C11H10N2O4/c1-7-11(13(14)15)10(12-17-7)8-3-5-9(16-2)6-4-8/h3-6H,1-2H3
InChIKeyQYXFNYMTVJYPPA-UHFFFAOYSA-N
MW234.21 g/mol
LogP2.57
Rot. Bonds3

About 3-(4-methoxyphenyl)-5-methyl-4-nitro-1,2-oxazole

3-(4-methoxyphenyl)-5-methyl-4-nitro-1,2-oxazole (PubChem CID 154708659) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-methyl-4-nitro-1,2-oxazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5-methyl-4-nitro-1,2-oxazole
PubChem CID154708659
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name3-(4-methoxyphenyl)-5-methyl-4-nitro-1,2-oxazole
SMILESCOc1ccc(-c2noc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C11H10N2O4/c1-7-11(13(14)15)10(12-17-7)8-3-5-9(16-2)6-4-8/h3-6H,1-2H3
InChIKeyQYXFNYMTVJYPPA-UHFFFAOYSA-N
XLogP2.57
TPSA78.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 52.57
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 3-(4-methoxyphenyl)-5-methyl-4-nitro-1,2-oxazole?
The IUPAC name of 3-(4-methoxyphenyl)-5-methyl-4-nitro-1,2-oxazole (CID 154708659) is 3-(4-methoxyphenyl)-5-methyl-4-nitro-1,2-oxazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-5-methyl-4-nitro-1,2-oxazole?
The canonical SMILES for 3-(4-methoxyphenyl)-5-methyl-4-nitro-1,2-oxazole is COc1ccc(-c2noc(C)c2[N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5-methyl-4-nitro-1,2-oxazole?
The InChIKey is QYXFNYMTVJYPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c1-7-11(13(14)15)10(12-17-7)8-3-5-9(16-2)6-4-8/h3-6H,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-5-methyl-4-nitro-1,2-oxazole?
3-(4-methoxyphenyl)-5-methyl-4-nitro-1,2-oxazole has a molecular weight of 234.21 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5-methyl-4-nitro-1,2-oxazole is sourced from PubChem (CID 154708659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).