3-(4-bromophenyl)-4-fluoro-4-(2-nitro-1-phenylethyl)-1,2-oxazol-5-one

C17H12BrFN2O4 — CID 78099388

IUPAC3-(4-bromophenyl)-4-fluoro-4-(2-nitro-1-phenylethyl)-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccc(Br)cc2)C1(F)C(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H12BrFN2O4/c18-13-8-6-12(7-9-13)15-17(19,16(22)25-20-15)14(10-21(23)24)11-4-2-1-3-5-11/h1-9,14H,10H2
InChIKeyUJWQZQZNRJQTBF-UHFFFAOYSA-N
MW407.20 g/mol
LogP3.48
Rot. Bonds5

About 3-(4-bromophenyl)-4-fluoro-4-(2-nitro-1-phenylethyl)-1,2-oxazol-5-one

3-(4-bromophenyl)-4-fluoro-4-(2-nitro-1-phenylethyl)-1,2-oxazol-5-one (PubChem CID 78099388) has the molecular formula C17H12BrFN2O4 and a molecular weight of 407.20 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4-fluoro-4-(2-nitro-1-phenylethyl)-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-4-fluoro-4-(2-nitro-1-phenylethyl)-1,2-oxazol-5-one
PubChem CID78099388
Molecular FormulaC17H12BrFN2O4
Molecular Weight407.20 g/mol
Exact Mass406.00
IUPAC Name3-(4-bromophenyl)-4-fluoro-4-(2-nitro-1-phenylethyl)-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccc(Br)cc2)C1(F)C(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H12BrFN2O4/c18-13-8-6-12(7-9-13)15-17(19,16(22)25-20-15)14(10-21(23)24)11-4-2-1-3-5-11/h1-9,14H,10H2
InChIKeyUJWQZQZNRJQTBF-UHFFFAOYSA-N
XLogP3.48
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.20
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-nitro-1-phenylethyl)benzene
CID 11521460
4-methyl-2-(2-nitro-1-phenylethyl)-2-phenyl-1,3-oxazol-5-one
CID 74429195
tert-butyl (1S)-1-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-3-oxo-2-benzofuran-1-carboxylate
CID 139184449
2-[(1S)-2-nitro-1-phenylethyl]-2-phenylindene-1,3-dione
CID 7230046
trimethyl-(3-nitro-2-phenylpropyl)silane
CID 15526873
(5R)-5-[(1R)-2-nitro-1-phenylethyl]-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-one
CID 102084496
(4S)-4-fluoro-5-methyl-4-[(1S)-2-nitro-1-(3-phenoxyphenyl)ethyl]-2-phenylpyrazol-3-one
CID 154714575
(4R)-4-bromo-5-methyl-4-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-2-phenylpyrazol-3-one
CID 102435889
(2S)-2-(benzenesulfonyl)-2-[(1S)-2-nitro-1-phenylethyl]cyclobutan-1-one
CID 132919048
(4S)-4-fluoro-4-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-methyl-2-phenylpyrazol-3-one
CID 102306017
(5R)-5-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]-5-phenyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one
CID 102084485
2-(4-methoxyphenyl)-2-(2-nitro-1-phenylethyl)indene-1,3-dione
CID 23931674

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-4-fluoro-4-(2-nitro-1-phenylethyl)-1,2-oxazol-5-one?
The IUPAC name of 3-(4-bromophenyl)-4-fluoro-4-(2-nitro-1-phenylethyl)-1,2-oxazol-5-one (CID 78099388) is 3-(4-bromophenyl)-4-fluoro-4-(2-nitro-1-phenylethyl)-1,2-oxazol-5-one.
What is the SMILES notation for 3-(4-bromophenyl)-4-fluoro-4-(2-nitro-1-phenylethyl)-1,2-oxazol-5-one?
The canonical SMILES for 3-(4-bromophenyl)-4-fluoro-4-(2-nitro-1-phenylethyl)-1,2-oxazol-5-one is O=C1ON=C(c2ccc(Br)cc2)C1(F)C(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 3-(4-bromophenyl)-4-fluoro-4-(2-nitro-1-phenylethyl)-1,2-oxazol-5-one?
The InChIKey is UJWQZQZNRJQTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN2O4/c18-13-8-6-12(7-9-13)15-17(19,16(22)25-20-15)14(10-21(23)24)11-4-2-1-3-5-11/h1-9,14H,10H2.
What are the key properties of 3-(4-bromophenyl)-4-fluoro-4-(2-nitro-1-phenylethyl)-1,2-oxazol-5-one?
3-(4-bromophenyl)-4-fluoro-4-(2-nitro-1-phenylethyl)-1,2-oxazol-5-one has a molecular weight of 407.20 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-4-fluoro-4-(2-nitro-1-phenylethyl)-1,2-oxazol-5-one is sourced from PubChem (CID 78099388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).