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

C8H13BrN2O — CID 62854731

IUPAC5-(1-bromopropyl)-3-propyl-1,2,4-oxadiazole
SMILESCCCc1noc(C(Br)CC)n1
InChIInChI=1S/C8H13BrN2O/c1-3-5-7-10-8(12-11-7)6(9)4-2/h6H,3-5H2,1-2H3
InChIKeyXMHMQSRAEXWFDV-UHFFFAOYSA-N
MW233.11 g/mol
LogP2.87
Rot. Bonds4

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

5-(1-bromopropyl)-3-propyl-1,2,4-oxadiazole (PubChem CID 62854731) has the molecular formula C8H13BrN2O and a molecular weight of 233.11 g/mol. Its IUPAC name is 5-(1-bromopropyl)-3-propyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-bromopropyl)-3-propyl-1,2,4-oxadiazole
PubChem CID62854731
Molecular FormulaC8H13BrN2O
Molecular Weight233.11 g/mol
Exact Mass232.02
IUPAC Name5-(1-bromopropyl)-3-propyl-1,2,4-oxadiazole
SMILESCCCc1noc(C(Br)CC)n1
InChIInChI=1S/C8H13BrN2O/c1-3-5-7-10-8(12-11-7)6(9)4-2/h6H,3-5H2,1-2H3
InChIKeyXMHMQSRAEXWFDV-UHFFFAOYSA-N
XLogP2.87
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.11
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(1-bromopropyl)-3-ethyl-1,2,4-oxadiazole
CID 62856708
1-(3-propyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 43670441
1-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43670386
5-(1-bromopropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66063971
(1R)-2,2-dimethyl-1-(3-propyl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 93258995
ethyl 2-(3-propyl-1,2,4-oxadiazol-5-yl)butanoate
CID 79020202
N-ethyl-3-(3-propyl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 63348667
2-(3-propyl-1,2,4-oxadiazol-5-yl)propanoic acid
CID 119027578
1-(3-propyl-1,2,4-oxadiazol-5-yl)pentan-1-amine
CID 43670431
5-bromo-3-propyl-1,2,4-oxadiazole
CID 115079835
4-methyl-3-(3-propyl-1,2,4-oxadiazol-5-yl)pentan-2-one
CID 63344414
ethyl 2-(3-propyl-1,2,4-oxadiazol-5-yl)propanoate
CID 79020555

Frequently Asked Questions

What is the IUPAC name of 5-(1-bromopropyl)-3-propyl-1,2,4-oxadiazole?
The IUPAC name of 5-(1-bromopropyl)-3-propyl-1,2,4-oxadiazole (CID 62854731) is 5-(1-bromopropyl)-3-propyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-bromopropyl)-3-propyl-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-bromopropyl)-3-propyl-1,2,4-oxadiazole is CCCc1noc(C(Br)CC)n1.
What is the InChIKey of 5-(1-bromopropyl)-3-propyl-1,2,4-oxadiazole?
The InChIKey is XMHMQSRAEXWFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2O/c1-3-5-7-10-8(12-11-7)6(9)4-2/h6H,3-5H2,1-2H3.
What are the key properties of 5-(1-bromopropyl)-3-propyl-1,2,4-oxadiazole?
5-(1-bromopropyl)-3-propyl-1,2,4-oxadiazole has a molecular weight of 233.11 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromopropyl)-3-propyl-1,2,4-oxadiazole is sourced from PubChem (CID 62854731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).