2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-benzoxazole

C13H6ClFN2O3 — CID 67498796

IUPAC2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-benzoxazole
SMILESO=[N+]([O-])c1cc(-c2nc3ccccc3o2)c(Cl)cc1F
InChIInChI=1S/C13H6ClFN2O3/c14-8-6-9(15)11(17(18)19)5-7(8)13-16-10-3-1-2-4-12(10)20-13/h1-6H
InChIKeyNJADYIWBDDRDBB-UHFFFAOYSA-N
MW292.65 g/mol
LogP4.20
Rot. Bonds2

About 2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-benzoxazole

2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-benzoxazole (PubChem CID 67498796) has the molecular formula C13H6ClFN2O3 and a molecular weight of 292.65 g/mol. Its IUPAC name is 2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-benzoxazole
PubChem CID67498796
Molecular FormulaC13H6ClFN2O3
Molecular Weight292.65 g/mol
Exact Mass292.01
IUPAC Name2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-benzoxazole
SMILESO=[N+]([O-])c1cc(-c2nc3ccccc3o2)c(Cl)cc1F
InChIInChI=1S/C13H6ClFN2O3/c14-8-6-9(15)11(17(18)19)5-7(8)13-16-10-3-1-2-4-12(10)20-13/h1-6H
InChIKeyNJADYIWBDDRDBB-UHFFFAOYSA-N
XLogP4.20
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.65
LogP ≤ 54.20
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

N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide
CID 21214903
2-(2-chlorophenyl)-1,3-benzoxazole
CID 3014177
2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol
CID 135810586
2-(2,3,4-trifluorophenyl)-1,3-benzoxazole
CID 22625179
N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 2977022
[2-(1,3-benzoxazol-2-yl)phenyl] 2-nitrobenzoate
CID 101207304
1-nitrophenoxazin-3-one
CID 56623997
2-[5-nitro-2-(4-nitrophenoxy)phenyl]-1,3-benzoxazole
CID 134347255
2-(3-bromo-2,4,5-trifluorophenyl)-1,3-benzoxazole
CID 139662329
2-(2-nitro-6-propan-2-ylphenyl)-1,3-benzoxazole
CID 132594561
2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
CID 135810560
2-[4-(1,3-benzoxazol-2-yl)-2-nitroanilino]butan-1-ol;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole
CID 158660268

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-benzoxazole?
The IUPAC name of 2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-benzoxazole (CID 67498796) is 2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-benzoxazole?
The canonical SMILES for 2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-benzoxazole is O=[N+]([O-])c1cc(-c2nc3ccccc3o2)c(Cl)cc1F.
What is the InChIKey of 2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-benzoxazole?
The InChIKey is NJADYIWBDDRDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClFN2O3/c14-8-6-9(15)11(17(18)19)5-7(8)13-16-10-3-1-2-4-12(10)20-13/h1-6H.
What are the key properties of 2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-benzoxazole?
2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-benzoxazole has a molecular weight of 292.65 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-benzoxazole is sourced from PubChem (CID 67498796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).