3-(3-bromophenyl)-5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazole

C14H7BrClN3O3 — CID 8895447

IUPAC3-(3-bromophenyl)-5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(Cl)ccc1-c1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C14H7BrClN3O3/c15-9-3-1-2-8(6-9)13-17-14(22-18-13)11-5-4-10(16)7-12(11)19(20)21/h1-7H
InChIKeyBHFJJDDREFQKCA-UHFFFAOYSA-N
MW380.59 g/mol
LogP4.73
Rot. Bonds3

About 3-(3-bromophenyl)-5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazole

3-(3-bromophenyl)-5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 8895447) has the molecular formula C14H7BrClN3O3 and a molecular weight of 380.59 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromophenyl)-5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazole
PubChem CID8895447
Molecular FormulaC14H7BrClN3O3
Molecular Weight380.59 g/mol
Exact Mass378.94
IUPAC Name3-(3-bromophenyl)-5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(Cl)ccc1-c1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C14H7BrClN3O3/c15-9-3-1-2-8(6-9)13-17-14(22-18-13)11-5-4-10(16)7-12(11)19(20)21/h1-7H
InChIKeyBHFJJDDREFQKCA-UHFFFAOYSA-N
XLogP4.73
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.59
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-bromophenyl)-5-(2,4-dichlorophenyl)-1,2,4-oxadiazole
CID 8895091
3-(4-chlorophenyl)-5-(2,4-dinitrophenyl)-1,2,4-oxadiazole
CID 8895316
5-(3-bromophenyl)-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole
CID 19326705
3-(4-chlorophenyl)-5-(2-nitrophenyl)-1,2,4-oxadiazole
CID 3482072
3-(4-bromophenyl)-5-(2,4-dinitrophenyl)-1,2,4-oxadiazole
CID 8895320
5-(2,4-dinitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 8895313
5-(2,4-dinitrophenyl)-3-phenyl-1,2,4-oxadiazole
CID 8895310
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline
CID 61399103
3-[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 28942061
2-[5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61335484
5-(5-chloro-2-methoxyphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 936656
5-(4-chloro-2-nitrophenyl)-3-piperidin-4-yl-1,2,4-oxadiazole
CID 104637662

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromophenyl)-5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazole (CID 8895447) is 3-(3-bromophenyl)-5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromophenyl)-5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromophenyl)-5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazole is O=[N+]([O-])c1cc(Cl)ccc1-c1nc(-c2cccc(Br)c2)no1.
What is the InChIKey of 3-(3-bromophenyl)-5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is BHFJJDDREFQKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrClN3O3/c15-9-3-1-2-8(6-9)13-17-14(22-18-13)11-5-4-10(16)7-12(11)19(20)21/h1-7H.
What are the key properties of 3-(3-bromophenyl)-5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazole?
3-(3-bromophenyl)-5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 380.59 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 8895447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).