2-(1-bromopropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole

C11H10BrN3O3 — CID 62856211

IUPAC2-(1-bromopropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCCC(Br)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C11H10BrN3O3/c1-2-9(12)11-14-13-10(18-11)7-3-5-8(6-4-7)15(16)17/h3-6,9H,2H2,1H3
InChIKeyMBIFFWILHCLOIZ-UHFFFAOYSA-N
MW312.12 g/mol
LogP3.49
Rot. Bonds4

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

2-(1-bromopropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 62856211) has the molecular formula C11H10BrN3O3 and a molecular weight of 312.12 g/mol. Its IUPAC name is 2-(1-bromopropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-bromopropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
PubChem CID62856211
Molecular FormulaC11H10BrN3O3
Molecular Weight312.12 g/mol
Exact Mass310.99
IUPAC Name2-(1-bromopropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCCC(Br)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C11H10BrN3O3/c1-2-9(12)11-14-13-10(18-11)7-3-5-8(6-4-7)15(16)17/h3-6,9H,2H2,1H3
InChIKeyMBIFFWILHCLOIZ-UHFFFAOYSA-N
XLogP3.49
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781
2-(1-bromopropyl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
CID 62856200
2-(1-bromopropyl)-5-(4-methylsulfanylphenyl)-1,3,4-oxadiazole
CID 79215563
2-(1-bromopropyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 62856196
2-(1-bromopropyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 62854380
2-(1-bromopropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 62856515
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] butanoate
CID 7696372
N-[(4-bromophenyl)methyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 46614603
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2R)-2-phenylbutanoate
CID 7699963
2-(1-bromopropyl)-5-naphthalen-2-yl-1,3,4-oxadiazole
CID 62856201
2-[(1R)-1-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 8988381
2-[(1S)-1-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 9417645

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromopropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1-bromopropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole (CID 62856211) is 2-(1-bromopropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-bromopropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-bromopropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole is CCC(Br)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 2-(1-bromopropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is MBIFFWILHCLOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O3/c1-2-9(12)11-14-13-10(18-11)7-3-5-8(6-4-7)15(16)17/h3-6,9H,2H2,1H3.
What are the key properties of 2-(1-bromopropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole?
2-(1-bromopropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 312.12 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromopropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 62856211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).