5-[(2-fluoro-4-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole

C12H12FN3O4 — CID 47214141

IUPAC5-[(2-fluoro-4-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(COc2ccc([N+](=O)[O-])cc2F)n1
InChIInChI=1S/C12H12FN3O4/c1-7(2)12-14-11(20-15-12)6-19-10-4-3-8(16(17)18)5-9(10)13/h3-5,7H,6H2,1-2H3
InChIKeyJBQYEZKMQSUCCK-UHFFFAOYSA-N
MW281.24 g/mol
LogP2.82
Rot. Bonds5

About 5-[(2-fluoro-4-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole

5-[(2-fluoro-4-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 47214141) has the molecular formula C12H12FN3O4 and a molecular weight of 281.24 g/mol. Its IUPAC name is 5-[(2-fluoro-4-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2-fluoro-4-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID47214141
Molecular FormulaC12H12FN3O4
Molecular Weight281.24 g/mol
Exact Mass281.08
IUPAC Name5-[(2-fluoro-4-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(COc2ccc([N+](=O)[O-])cc2F)n1
InChIInChI=1S/C12H12FN3O4/c1-7(2)12-14-11(20-15-12)6-19-10-4-3-8(16(17)18)5-9(10)13/h3-5,7H,6H2,1-2H3
InChIKeyJBQYEZKMQSUCCK-UHFFFAOYSA-N
XLogP2.82
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(5-chloro-2-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 48838453
1-[5-fluoro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]ethanone
CID 112724022
5-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid
CID 61379423
1-(2,2-diethoxyethoxy)-2-fluoro-4-nitrobenzene
CID 63630430
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 46528687
2-[5-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]ethanamine
CID 63326402
1-(chloromethoxy)-2-fluoro-4-nitrobenzene
CID 79530789
5-[(2-methylphenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 60721266
(1R)-1-[5-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]ethanol
CID 78933395
1-butoxy-2-fluoro-4-nitrobenzene
CID 69029927
1-[2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-5-nitrophenyl]ethanone
CID 115774346
1-[3-methoxy-4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]ethanamine
CID 61495332

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluoro-4-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(2-fluoro-4-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole (CID 47214141) is 5-[(2-fluoro-4-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2-fluoro-4-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2-fluoro-4-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(COc2ccc([N+](=O)[O-])cc2F)n1.
What is the InChIKey of 5-[(2-fluoro-4-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is JBQYEZKMQSUCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O4/c1-7(2)12-14-11(20-15-12)6-19-10-4-3-8(16(17)18)5-9(10)13/h3-5,7H,6H2,1-2H3.
What are the key properties of 5-[(2-fluoro-4-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[(2-fluoro-4-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 281.24 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluoro-4-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 47214141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).