2-(2-chloroethyl)-5-(2,5-difluoro-3-nitrophenyl)-1,3-oxazole

C11H7ClF2N2O3 — CID 107123771

IUPAC2-(2-chloroethyl)-5-(2,5-difluoro-3-nitrophenyl)-1,3-oxazole
SMILESO=[N+]([O-])c1cc(F)cc(-c2cnc(CCCl)o2)c1F
InChIInChI=1S/C11H7ClF2N2O3/c12-2-1-10-15-5-9(19-10)7-3-6(13)4-8(11(7)14)16(17)18/h3-5H,1-2H2
InChIKeyWLDJBQUALTZCKU-UHFFFAOYSA-N
MW288.64 g/mol
LogP3.31
Rot. Bonds4

About 2-(2-chloroethyl)-5-(2,5-difluoro-3-nitrophenyl)-1,3-oxazole

2-(2-chloroethyl)-5-(2,5-difluoro-3-nitrophenyl)-1,3-oxazole (PubChem CID 107123771) has the molecular formula C11H7ClF2N2O3 and a molecular weight of 288.64 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-(2,5-difluoro-3-nitrophenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-(2,5-difluoro-3-nitrophenyl)-1,3-oxazole
PubChem CID107123771
Molecular FormulaC11H7ClF2N2O3
Molecular Weight288.64 g/mol
Exact Mass288.01
IUPAC Name2-(2-chloroethyl)-5-(2,5-difluoro-3-nitrophenyl)-1,3-oxazole
SMILESO=[N+]([O-])c1cc(F)cc(-c2cnc(CCCl)o2)c1F
InChIInChI=1S/C11H7ClF2N2O3/c12-2-1-10-15-5-9(19-10)7-3-6(13)4-8(11(7)14)16(17)18/h3-5H,1-2H2
InChIKeyWLDJBQUALTZCKU-UHFFFAOYSA-N
XLogP3.31
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.64
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-[5-(5-fluoro-2-nitrophenyl)-1,3-oxazol-2-yl]ethanamine
CID 65183150
3-[5-(5-fluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine
CID 65186900
2-(2-chloroethyl)-5-(3-nitrophenyl)-1,3-oxazole
CID 43144288
N-[2-[5-(5-fluoro-2-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65183008
2-[5-(4,5-difluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine
CID 65182991
2-(2-chloroethyl)-5-(4-chloro-2-fluorophenyl)-1,3-oxazole
CID 65179480
5-(2-bromo-5-fluorophenyl)-2-(3-chloropropyl)-1,3-oxazole
CID 65179881
2-(2-chloroethyl)-5-(5-fluoro-2-pyridinyl)-1,3-oxazole
CID 83125150
2-(3-chloropropyl)-5-(2,4-difluorophenyl)-1,3-oxazole
CID 65179486
N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-fluoro-3-nitroaniline
CID 36587627
5-(2-chloro-4-fluorophenyl)-2-(3-chloropropyl)-1,3-oxazole
CID 65179612
2-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine
CID 79760084

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-(2,5-difluoro-3-nitrophenyl)-1,3-oxazole?
The IUPAC name of 2-(2-chloroethyl)-5-(2,5-difluoro-3-nitrophenyl)-1,3-oxazole (CID 107123771) is 2-(2-chloroethyl)-5-(2,5-difluoro-3-nitrophenyl)-1,3-oxazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-(2,5-difluoro-3-nitrophenyl)-1,3-oxazole?
The canonical SMILES for 2-(2-chloroethyl)-5-(2,5-difluoro-3-nitrophenyl)-1,3-oxazole is O=[N+]([O-])c1cc(F)cc(-c2cnc(CCCl)o2)c1F.
What is the InChIKey of 2-(2-chloroethyl)-5-(2,5-difluoro-3-nitrophenyl)-1,3-oxazole?
The InChIKey is WLDJBQUALTZCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF2N2O3/c12-2-1-10-15-5-9(19-10)7-3-6(13)4-8(11(7)14)16(17)18/h3-5H,1-2H2.
What are the key properties of 2-(2-chloroethyl)-5-(2,5-difluoro-3-nitrophenyl)-1,3-oxazole?
2-(2-chloroethyl)-5-(2,5-difluoro-3-nitrophenyl)-1,3-oxazole has a molecular weight of 288.64 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-(2,5-difluoro-3-nitrophenyl)-1,3-oxazole is sourced from PubChem (CID 107123771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).