2-[(2,6-dibromo-4-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole

C15H9Br2N3O4 — CID 2397376

IUPAC2-[(2,6-dibromo-4-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cc(Br)c(OCc2nnc(-c3ccccc3)o2)c(Br)c1
InChIInChI=1S/C15H9Br2N3O4/c16-11-6-10(20(21)22)7-12(17)14(11)23-8-13-18-19-15(24-13)9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyMNEYIZPSDCZPRS-UHFFFAOYSA-N
MW455.06 g/mol
LogP4.75
Rot. Bonds5

About 2-[(2,6-dibromo-4-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole

2-[(2,6-dibromo-4-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 2397376) has the molecular formula C15H9Br2N3O4 and a molecular weight of 455.06 g/mol. Its IUPAC name is 2-[(2,6-dibromo-4-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2,6-dibromo-4-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID2397376
Molecular FormulaC15H9Br2N3O4
Molecular Weight455.06 g/mol
Exact Mass452.90
IUPAC Name2-[(2,6-dibromo-4-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cc(Br)c(OCc2nnc(-c3ccccc3)o2)c(Br)c1
InChIInChI=1S/C15H9Br2N3O4/c16-11-6-10(20(21)22)7-12(17)14(11)23-8-13-18-19-15(24-13)9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyMNEYIZPSDCZPRS-UHFFFAOYSA-N
XLogP4.75
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.06
LogP ≤ 54.75
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

2-[(3-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 5123449
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-nitrophenoxy)acetate
CID 7769865
2-[(4-methoxy-2-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 7680960
2-[(4-nitrophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 13004923
2-[(4-bromophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 18859382
2,6-dichloro-4-nitro-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]aniline
CID 133485097
2-[(2-bromo-4-methylphenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 16583524
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
CID 61327522
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylquinoline-4-carboxylate
CID 35779220
2-(2-bromophenyl)-5-[(2-nitrophenoxy)methyl]-1,3,4-oxadiazole
CID 7894357
2-[(2-nitrophenoxy)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 7434113
2-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 19542358

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dibromo-4-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(2,6-dibromo-4-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole (CID 2397376) is 2-[(2,6-dibromo-4-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2,6-dibromo-4-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2,6-dibromo-4-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole is O=[N+]([O-])c1cc(Br)c(OCc2nnc(-c3ccccc3)o2)c(Br)c1.
What is the InChIKey of 2-[(2,6-dibromo-4-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is MNEYIZPSDCZPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Br2N3O4/c16-11-6-10(20(21)22)7-12(17)14(11)23-8-13-18-19-15(24-13)9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 2-[(2,6-dibromo-4-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole?
2-[(2,6-dibromo-4-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 455.06 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dibromo-4-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 2397376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).