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

C12H9FN2O6 — CID 131954454

IUPACmethyl 5-(4-fluoro-3-methoxyphenyl)-3-nitro-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c([N+](=O)[O-])noc1-c1ccc(F)c(OC)c1
InChIInChI=1S/C12H9FN2O6/c1-19-8-5-6(3-4-7(8)13)10-9(12(16)20-2)11(14-21-10)15(17)18/h3-5H,1-2H3
InChIKeyQXUREXWIQZAZRS-UHFFFAOYSA-N
MW296.21 g/mol
LogP2.18
Rot. Bonds4

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

methyl 5-(4-fluoro-3-methoxyphenyl)-3-nitro-1,2-oxazole-4-carboxylate (PubChem CID 131954454) has the molecular formula C12H9FN2O6 and a molecular weight of 296.21 g/mol. Its IUPAC name is methyl 5-(4-fluoro-3-methoxyphenyl)-3-nitro-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-fluoro-3-methoxyphenyl)-3-nitro-1,2-oxazole-4-carboxylate
PubChem CID131954454
Molecular FormulaC12H9FN2O6
Molecular Weight296.21 g/mol
Exact Mass296.04
IUPAC Namemethyl 5-(4-fluoro-3-methoxyphenyl)-3-nitro-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c([N+](=O)[O-])noc1-c1ccc(F)c(OC)c1
InChIInChI=1S/C12H9FN2O6/c1-19-8-5-6(3-4-7(8)13)10-9(12(16)20-2)11(14-21-10)15(17)18/h3-5H,1-2H3
InChIKeyQXUREXWIQZAZRS-UHFFFAOYSA-N
XLogP2.18
TPSA104.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

methyl 5-(3,4-dichlorophenyl)-3-nitro-1,2-oxazole-4-carboxylate
CID 122207400
methyl 3-nitro-5-(3-nitrophenyl)-1,2-oxazole-4-carboxylate
CID 122207396
5-(4-fluoro-3-methoxyphenyl)-3-[(3-methoxy-3-methylbutyl)amino]-1,2-oxazole-4-carboxylic acid
CID 135109070
3-[(4-aminocyclohexyl)amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 137335645
3-(dimethylamino)-N-ethyl-5-(4-fluoro-3-methoxyphenyl)-N-methyl-1,2-oxazole-4-carboxamide
CID 135108212
3-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 135108261
5-(4-fluoro-3-methoxyphenyl)-3-[[1-(hydroxymethyl)cyclopentyl]methyl-methylamino]-1,2-oxazole-4-carboxylic acid
CID 135088984
3-(dimethylamino)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide
CID 135113795
5-(4-fluoro-3-methoxyphenyl)-3-(4-methylpiperidin-1-yl)-1,2-oxazole-4-carboxylic acid
CID 135106143
5-(4-fluoro-3-methoxyphenyl)-3-[(6-hydroxy-6-methylheptan-2-yl)amino]-1,2-oxazole-4-carboxylic acid
CID 162625834
3-(dimethylamino)-N-[3-(dimethylamino)-3-oxopropyl]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide
CID 135090287
3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-(4-hydroxybutyl)-1,2-oxazole-4-carboxamide
CID 135117414

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-fluoro-3-methoxyphenyl)-3-nitro-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 5-(4-fluoro-3-methoxyphenyl)-3-nitro-1,2-oxazole-4-carboxylate (CID 131954454) is methyl 5-(4-fluoro-3-methoxyphenyl)-3-nitro-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-(4-fluoro-3-methoxyphenyl)-3-nitro-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-(4-fluoro-3-methoxyphenyl)-3-nitro-1,2-oxazole-4-carboxylate is COC(=O)c1c([N+](=O)[O-])noc1-c1ccc(F)c(OC)c1.
What is the InChIKey of methyl 5-(4-fluoro-3-methoxyphenyl)-3-nitro-1,2-oxazole-4-carboxylate?
The InChIKey is QXUREXWIQZAZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O6/c1-19-8-5-6(3-4-7(8)13)10-9(12(16)20-2)11(14-21-10)15(17)18/h3-5H,1-2H3.
What are the key properties of methyl 5-(4-fluoro-3-methoxyphenyl)-3-nitro-1,2-oxazole-4-carboxylate?
methyl 5-(4-fluoro-3-methoxyphenyl)-3-nitro-1,2-oxazole-4-carboxylate has a molecular weight of 296.21 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-fluoro-3-methoxyphenyl)-3-nitro-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 131954454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).