[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 5-nitrofuran-2-carboxylate

C15H9ClN2O6 — CID 16869649

IUPAC[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 5-nitrofuran-2-carboxylate
SMILESO=C(OCc1cc(-c2ccc(Cl)cc2)on1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C15H9ClN2O6/c16-10-3-1-9(2-4-10)13-7-11(17-24-13)8-22-15(19)12-5-6-14(23-12)18(20)21/h1-7H,8H2
InChIKeyXXNKCSGTTIHUID-UHFFFAOYSA-N
MW348.70 g/mol
LogP3.85
Rot. Bonds5

About [5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 5-nitrofuran-2-carboxylate

[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 5-nitrofuran-2-carboxylate (PubChem CID 16869649) has the molecular formula C15H9ClN2O6 and a molecular weight of 348.70 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 5-nitrofuran-2-carboxylate
PubChem CID16869649
Molecular FormulaC15H9ClN2O6
Molecular Weight348.70 g/mol
Exact Mass348.01
IUPAC Name[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 5-nitrofuran-2-carboxylate
SMILESO=C(OCc1cc(-c2ccc(Cl)cc2)on1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C15H9ClN2O6/c16-10-3-1-9(2-4-10)13-7-11(17-24-13)8-22-15(19)12-5-6-14(23-12)18(20)21/h1-7H,8H2
InChIKeyXXNKCSGTTIHUID-UHFFFAOYSA-N
XLogP3.85
TPSA108.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.70
LogP ≤ 53.85
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

(5-phenyl-1,2-oxazol-3-yl)methyl 5-chloro-2-nitrobenzoate
CID 9286228
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 3-chlorobenzoate
CID 16869565
[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl 4-chlorobenzoate
CID 16869687
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 2-(4-fluorophenyl)acetate
CID 16869611
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 2,5-dichlorobenzoate
CID 16869450
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 5-nitrofuran-2-carboxylate
CID 16961243
[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl 2,4-dichlorobenzoate
CID 16869694
(5-phenyl-1,3-oxazol-2-yl)methyl 5-nitrofuran-2-carboxylate
CID 9454937
N-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-4-nitrobenzamide
CID 16866764
2-(4-chlorophenyl)-N-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]acetamide
CID 16866804
(2-chloro-6-fluorophenyl)methyl 5-nitrofuran-2-carboxylate
CID 2418183
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 2-benzylsulfanylacetate
CID 16869606

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 5-nitrofuran-2-carboxylate?
The IUPAC name of [5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 5-nitrofuran-2-carboxylate (CID 16869649) is [5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 5-nitrofuran-2-carboxylate?
The canonical SMILES for [5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 5-nitrofuran-2-carboxylate is O=C(OCc1cc(-c2ccc(Cl)cc2)on1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of [5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 5-nitrofuran-2-carboxylate?
The InChIKey is XXNKCSGTTIHUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2O6/c16-10-3-1-9(2-4-10)13-7-11(17-24-13)8-22-15(19)12-5-6-14(23-12)18(20)21/h1-7H,8H2.
What are the key properties of [5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 5-nitrofuran-2-carboxylate?
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 5-nitrofuran-2-carboxylate has a molecular weight of 348.70 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 16869649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).