3-[2-(3,4-difluorophenyl)ethenyl]-5-methyl-4-nitro-1,2-oxazole

C12H8F2N2O3 — CID 57359154

IUPAC3-[2-(3,4-difluorophenyl)ethenyl]-5-methyl-4-nitro-1,2-oxazole
SMILESCc1onc(C=Cc2ccc(F)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C12H8F2N2O3/c1-7-12(16(17)18)11(15-19-7)5-3-8-2-4-9(13)10(14)6-8/h2-6H,1H3
InChIKeyGLLWFGZLCGMRMQ-UHFFFAOYSA-N
MW266.20 g/mol
LogP3.34
Rot. Bonds3

About 3-[2-(3,4-difluorophenyl)ethenyl]-5-methyl-4-nitro-1,2-oxazole

3-[2-(3,4-difluorophenyl)ethenyl]-5-methyl-4-nitro-1,2-oxazole (PubChem CID 57359154) has the molecular formula C12H8F2N2O3 and a molecular weight of 266.20 g/mol. Its IUPAC name is 3-[2-(3,4-difluorophenyl)ethenyl]-5-methyl-4-nitro-1,2-oxazole.

Molecular Properties

Compound Name3-[2-(3,4-difluorophenyl)ethenyl]-5-methyl-4-nitro-1,2-oxazole
PubChem CID57359154
Molecular FormulaC12H8F2N2O3
Molecular Weight266.20 g/mol
Exact Mass266.05
IUPAC Name3-[2-(3,4-difluorophenyl)ethenyl]-5-methyl-4-nitro-1,2-oxazole
SMILESCc1onc(C=Cc2ccc(F)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C12H8F2N2O3/c1-7-12(16(17)18)11(15-19-7)5-3-8-2-4-9(13)10(14)6-8/h2-6H,1H3
InChIKeyGLLWFGZLCGMRMQ-UHFFFAOYSA-N
XLogP3.34
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.20
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-3-[2-(4-methylphenyl)ethenyl]-4-nitro-1,2-oxazole
CID 57374409
5-methyl-4-nitro-3-[(E)-2-(4-phenylphenyl)ethenyl]-1,2-oxazole
CID 16774627
5-methyl-4-nitro-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2-oxazole
CID 57362990
5-methyl-3-[(E)-3-methylbut-1-enyl]-4-nitro-1,2-oxazole
CID 16777571
N,N-dimethyl-2-(5-methyl-4-nitro-1,2-oxazol-3-yl)ethenamine
CID 57362090
1,2-difluoro-4-(2-nitroethenyl)benzene
CID 66801984
5-methyl-3-[(E)-4-methylpent-1-enyl]-4-nitro-1,2-oxazole
CID 16773137
3-(4-fluorophenyl)-5-methyl-4-nitro-1,2-oxazole
CID 154708968
1-fluoro-2-methyl-4-(2-nitroprop-1-enyl)benzene
CID 76936147
4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]aniline
CID 59085127
2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-methylpyridine
CID 18763165
3-[2-(3,4-dichlorophenyl)ethenyl]-5-methyl-1,2-oxazol-4-amine
CID 57361826

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-difluorophenyl)ethenyl]-5-methyl-4-nitro-1,2-oxazole?
The IUPAC name of 3-[2-(3,4-difluorophenyl)ethenyl]-5-methyl-4-nitro-1,2-oxazole (CID 57359154) is 3-[2-(3,4-difluorophenyl)ethenyl]-5-methyl-4-nitro-1,2-oxazole.
What is the SMILES notation for 3-[2-(3,4-difluorophenyl)ethenyl]-5-methyl-4-nitro-1,2-oxazole?
The canonical SMILES for 3-[2-(3,4-difluorophenyl)ethenyl]-5-methyl-4-nitro-1,2-oxazole is Cc1onc(C=Cc2ccc(F)c(F)c2)c1[N+](=O)[O-].
What is the InChIKey of 3-[2-(3,4-difluorophenyl)ethenyl]-5-methyl-4-nitro-1,2-oxazole?
The InChIKey is GLLWFGZLCGMRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O3/c1-7-12(16(17)18)11(15-19-7)5-3-8-2-4-9(13)10(14)6-8/h2-6H,1H3.
What are the key properties of 3-[2-(3,4-difluorophenyl)ethenyl]-5-methyl-4-nitro-1,2-oxazole?
3-[2-(3,4-difluorophenyl)ethenyl]-5-methyl-4-nitro-1,2-oxazole has a molecular weight of 266.20 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-difluorophenyl)ethenyl]-5-methyl-4-nitro-1,2-oxazole is sourced from PubChem (CID 57359154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).