2-(4-fluoro-3-nitrophenyl)-4,4-dimethyl-5H-1,3-oxazole

C11H11FN2O3 — CID 5067422

IUPAC2-(4-fluoro-3-nitrophenyl)-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2ccc(F)c([N+](=O)[O-])c2)=N1
InChIInChI=1S/C11H11FN2O3/c1-11(2)6-17-10(13-11)7-3-4-8(12)9(5-7)14(15)16/h3-5H,6H2,1-2H3
InChIKeyYTCYEKCFTMOMEJ-UHFFFAOYSA-N
MW238.22 g/mol
LogP2.29
Rot. Bonds2

About 2-(4-fluoro-3-nitrophenyl)-4,4-dimethyl-5H-1,3-oxazole

2-(4-fluoro-3-nitrophenyl)-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 5067422) has the molecular formula C11H11FN2O3 and a molecular weight of 238.22 g/mol. Its IUPAC name is 2-(4-fluoro-3-nitrophenyl)-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-(4-fluoro-3-nitrophenyl)-4,4-dimethyl-5H-1,3-oxazole
PubChem CID5067422
Molecular FormulaC11H11FN2O3
Molecular Weight238.22 g/mol
Exact Mass238.08
IUPAC Name2-(4-fluoro-3-nitrophenyl)-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2ccc(F)c([N+](=O)[O-])c2)=N1
InChIInChI=1S/C11H11FN2O3/c1-11(2)6-17-10(13-11)7-3-4-8(12)9(5-7)14(15)16/h3-5H,6H2,1-2H3
InChIKeyYTCYEKCFTMOMEJ-UHFFFAOYSA-N
XLogP2.29
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 52.29
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

(4S)-4-benzyl-2-(3-nitrophenyl)-4,5-dihydro-1,3-oxazole
CID 17756826
4,4-dimethyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-5H-1,3-oxazole
CID 715971
2-(4-Nitrophenyl)-4,5-dihydro-1,3-oxazole
CID 244028
(S)-benzyl 2-(4-fluoro-3-nitrophenyl)-4,5-dihydrooxazole-4-carboxylate
CID 46201213
2-{2-Chloro-5-nitrophenyl}-4,4-dimethyl-4,5-dihydro-1,3-oxazole
CID 821722
2-(3-Nitrophenyl)-4-phenyl-4,5-dihydro-1,3-oxazole
CID 16654933
2-(3-nitrophenyl)-6-phenyl-5,6-dihydro-4H-1,3-oxazine
CID 16654934
4,4-Dimethyl-2-(3-nitrophenyl)-4,5-dihydro-1,3-oxazole
CID 639991
4,4-Dimethyl-2-(2-methyl-3-nitrophenyl)-4,5-dihydro-1,3-oxazole
CID 799393
Acetic acid, (2-fluoro-5-nitrophenyl)methyl ester
CID 58998466
4-Fluoro-3-nitrobenzyl alcohol, acetate
CID 91691888
Oxazole, 4,5-dihydro-4,4-dimethyl-2-(2-(3-nitrophenyl)ethenyl)-, monohydrochloride, (E)-
CID 6447775

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-nitrophenyl)-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-(4-fluoro-3-nitrophenyl)-4,4-dimethyl-5H-1,3-oxazole (CID 5067422) is 2-(4-fluoro-3-nitrophenyl)-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-(4-fluoro-3-nitrophenyl)-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-(4-fluoro-3-nitrophenyl)-4,4-dimethyl-5H-1,3-oxazole is CC1(C)COC(c2ccc(F)c([N+](=O)[O-])c2)=N1.
What is the InChIKey of 2-(4-fluoro-3-nitrophenyl)-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is YTCYEKCFTMOMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O3/c1-11(2)6-17-10(13-11)7-3-4-8(12)9(5-7)14(15)16/h3-5H,6H2,1-2H3.
What are the key properties of 2-(4-fluoro-3-nitrophenyl)-4,4-dimethyl-5H-1,3-oxazole?
2-(4-fluoro-3-nitrophenyl)-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 238.22 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-nitrophenyl)-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 5067422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).