3-(4-bromophenyl)-5-nitro-1,2-benzoxazole

C13H7BrN2O3 — CID 803669

IUPAC3-(4-bromophenyl)-5-nitro-1,2-benzoxazole
SMILESO=[N+]([O-])c1ccc2onc(-c3ccc(Br)cc3)c2c1
InChIInChI=1S/C13H7BrN2O3/c14-9-3-1-8(2-4-9)13-11-7-10(16(17)18)5-6-12(11)19-15-13/h1-7H
InChIKeyJLIVPFKUSQQOIK-UHFFFAOYSA-N
MW319.11 g/mol
LogP4.17
Rot. Bonds2

About 3-(4-bromophenyl)-5-nitro-1,2-benzoxazole

3-(4-bromophenyl)-5-nitro-1,2-benzoxazole (PubChem CID 803669) has the molecular formula C13H7BrN2O3 and a molecular weight of 319.11 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-nitro-1,2-benzoxazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-nitro-1,2-benzoxazole
PubChem CID803669
Molecular FormulaC13H7BrN2O3
Molecular Weight319.11 g/mol
Exact Mass317.96
IUPAC Name3-(4-bromophenyl)-5-nitro-1,2-benzoxazole
SMILESO=[N+]([O-])c1ccc2onc(-c3ccc(Br)cc3)c2c1
InChIInChI=1S/C13H7BrN2O3/c14-9-3-1-8(2-4-9)13-11-7-10(16(17)18)5-6-12(11)19-15-13/h1-7H
InChIKeyJLIVPFKUSQQOIK-UHFFFAOYSA-N
XLogP4.17
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.11
LogP ≤ 54.17
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-nitro-3-phenyl-1,2-benzoxazole
CID 762566
3-(4-bromophenyl)-5-(2,4-dinitrophenyl)-1,2,4-oxadiazole
CID 8895320
2-(4-bromophenyl)-4-nitrophenol
CID 15039807
2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethanamine
CID 15871136
4-(1,2-benzoxazol-3-yl)-2-nitroaniline
CID 19786934
2-(4-bromophenyl)-5-nitropyrimidine
CID 2842203
5-[2-(2-methoxyphenoxy)-5-nitrophenyl]-3-methyl-1,2-benzoxazole
CID 175684541
1-bromo-4-nitrobenzene;ethane
CID 91498714
3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
6-nitro-1,2-benzoxazole-3-carbonitrile
CID 12783652
[2-(4-bromophenyl)-4-nitrophenyl]-phenylmethanone
CID 174903264
3-(4-bromophenyl)-4-(4-nitrophenyl)-1,2,4-oxadiazol-5-one
CID 177254345

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-nitro-1,2-benzoxazole?
The IUPAC name of 3-(4-bromophenyl)-5-nitro-1,2-benzoxazole (CID 803669) is 3-(4-bromophenyl)-5-nitro-1,2-benzoxazole.
What is the SMILES notation for 3-(4-bromophenyl)-5-nitro-1,2-benzoxazole?
The canonical SMILES for 3-(4-bromophenyl)-5-nitro-1,2-benzoxazole is O=[N+]([O-])c1ccc2onc(-c3ccc(Br)cc3)c2c1.
What is the InChIKey of 3-(4-bromophenyl)-5-nitro-1,2-benzoxazole?
The InChIKey is JLIVPFKUSQQOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrN2O3/c14-9-3-1-8(2-4-9)13-11-7-10(16(17)18)5-6-12(11)19-15-13/h1-7H.
What are the key properties of 3-(4-bromophenyl)-5-nitro-1,2-benzoxazole?
3-(4-bromophenyl)-5-nitro-1,2-benzoxazole has a molecular weight of 319.11 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-nitro-1,2-benzoxazole is sourced from PubChem (CID 803669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).