5-bromo-2-(4-nitrophenyl)benzo[e][1,3]benzoxazole

C17H9BrN2O3 — CID 3718560

IUPAC5-bromo-2-(4-nitrophenyl)benzo[e][1,3]benzoxazole
SMILESO=[N+]([O-])c1ccc(-c2nc3c(cc(Br)c4ccccc43)o2)cc1
InChIInChI=1S/C17H9BrN2O3/c18-14-9-15-16(13-4-2-1-3-12(13)14)19-17(23-15)10-5-7-11(8-6-10)20(21)22/h1-9H
InChIKeyONQOFBZASCCHDI-UHFFFAOYSA-N
MW369.17 g/mol
LogP5.32
Rot. Bonds2

About 5-bromo-2-(4-nitrophenyl)benzo[e][1,3]benzoxazole

5-bromo-2-(4-nitrophenyl)benzo[e][1,3]benzoxazole (PubChem CID 3718560) has the molecular formula C17H9BrN2O3 and a molecular weight of 369.17 g/mol. Its IUPAC name is 5-bromo-2-(4-nitrophenyl)benzo[e][1,3]benzoxazole.

Molecular Properties

Compound Name5-bromo-2-(4-nitrophenyl)benzo[e][1,3]benzoxazole
PubChem CID3718560
Molecular FormulaC17H9BrN2O3
Molecular Weight369.17 g/mol
Exact Mass367.98
IUPAC Name5-bromo-2-(4-nitrophenyl)benzo[e][1,3]benzoxazole
SMILESO=[N+]([O-])c1ccc(-c2nc3c(cc(Br)c4ccccc43)o2)cc1
InChIInChI=1S/C17H9BrN2O3/c18-14-9-15-16(13-4-2-1-3-12(13)14)19-17(23-15)10-5-7-11(8-6-10)20(21)22/h1-9H
InChIKeyONQOFBZASCCHDI-UHFFFAOYSA-N
XLogP5.32
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.17
LogP ≤ 55.32
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-(2-nitrophenyl)-2-phenylbenzo[e][1,3]benzoxazole
CID 142755043
2-[3-bromo-5-(4-nitrophenyl)furan-2-yl]-1,3-benzoxazole
CID 135035772
2-(4-nitrophenyl)-1,3-benzoxazol-5-amine
CID 14901574
2-(4-nitrophenyl)-1-benzofuran
CID 638459
2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzo[f]chromen-3-one
CID 4036429
2-(4-nitrophenyl)-[1,3]oxazolo[5,4-c]pyridine
CID 59680062
5-methyl-2-(4-nitrophenyl)-4-phenyl-1,3-oxazole
CID 57465372
3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
2-(4-nitrophenyl)chromen-4-one
CID 622510
2-bromo-N,N-dimethyl-4-(5-nitro-1,3-benzoxazol-2-yl)aniline
CID 91684347
N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine
CID 155545055
2-bromo-4-(4-nitrophenyl)-1,3-oxazole
CID 102974582

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-nitrophenyl)benzo[e][1,3]benzoxazole?
The IUPAC name of 5-bromo-2-(4-nitrophenyl)benzo[e][1,3]benzoxazole (CID 3718560) is 5-bromo-2-(4-nitrophenyl)benzo[e][1,3]benzoxazole.
What is the SMILES notation for 5-bromo-2-(4-nitrophenyl)benzo[e][1,3]benzoxazole?
The canonical SMILES for 5-bromo-2-(4-nitrophenyl)benzo[e][1,3]benzoxazole is O=[N+]([O-])c1ccc(-c2nc3c(cc(Br)c4ccccc43)o2)cc1.
What is the InChIKey of 5-bromo-2-(4-nitrophenyl)benzo[e][1,3]benzoxazole?
The InChIKey is ONQOFBZASCCHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrN2O3/c18-14-9-15-16(13-4-2-1-3-12(13)14)19-17(23-15)10-5-7-11(8-6-10)20(21)22/h1-9H.
What are the key properties of 5-bromo-2-(4-nitrophenyl)benzo[e][1,3]benzoxazole?
5-bromo-2-(4-nitrophenyl)benzo[e][1,3]benzoxazole has a molecular weight of 369.17 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-nitrophenyl)benzo[e][1,3]benzoxazole is sourced from PubChem (CID 3718560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).