3-(3-bromophenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole

C15H10BrN3O4 — CID 9013448

IUPAC3-(3-bromophenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccccc1OCc1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C15H10BrN3O4/c16-11-5-3-4-10(8-11)15-17-14(23-18-15)9-22-13-7-2-1-6-12(13)19(20)21/h1-8H,9H2
InChIKeyHNRLIMKMJLVIGD-UHFFFAOYSA-N
MW376.17 g/mol
LogP3.99
Rot. Bonds5

About 3-(3-bromophenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole

3-(3-bromophenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole (PubChem CID 9013448) has the molecular formula C15H10BrN3O4 and a molecular weight of 376.17 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromophenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole
PubChem CID9013448
Molecular FormulaC15H10BrN3O4
Molecular Weight376.17 g/mol
Exact Mass374.99
IUPAC Name3-(3-bromophenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccccc1OCc1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C15H10BrN3O4/c16-11-5-3-4-10(8-11)15-17-14(23-18-15)9-22-13-7-2-1-6-12(13)19(20)21/h1-8H,9H2
InChIKeyHNRLIMKMJLVIGD-UHFFFAOYSA-N
XLogP3.99
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.17
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-(3-methylphenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 19657964
3-(3-bromophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 2992554
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzamide
CID 9353549
3-(3-bromophenyl)-5-[(2,3-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 8895288
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-N-phenylbenzamide
CID 27876772
1-[2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-5-fluorophenyl]ethanone
CID 112797296
3-(3-bromophenyl)-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 8895415
5-[(4-methoxy-2-nitrophenoxy)methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 9354278
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79463985
3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole
CID 64787760
3-[(2-nitrophenoxy)methyl]-5-phenyl-1,2-oxazole
CID 9013397
5-(naphthalen-1-yloxymethyl)-3-phenyl-1,2,4-oxadiazole
CID 873913

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromophenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole (CID 9013448) is 3-(3-bromophenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromophenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromophenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole is O=[N+]([O-])c1ccccc1OCc1nc(-c2cccc(Br)c2)no1.
What is the InChIKey of 3-(3-bromophenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole?
The InChIKey is HNRLIMKMJLVIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3O4/c16-11-5-3-4-10(8-11)15-17-14(23-18-15)9-22-13-7-2-1-6-12(13)19(20)21/h1-8H,9H2.
What are the key properties of 3-(3-bromophenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole?
3-(3-bromophenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole has a molecular weight of 376.17 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 9013448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).