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

C18H33BrN2O — CID 86073528

IUPAC2-(3-bromopropyl)-5-tridecyl-1,3,4-oxadiazole
SMILESCCCCCCCCCCCCCc1nnc(CCCBr)o1
InChIInChI=1S/C18H33BrN2O/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-21-18(22-17)15-13-16-19/h2-16H2,1H3
InChIKeyFGFMJAFULDGVDE-UHFFFAOYSA-N
MW373.38 g/mol
LogP6.25
Rot. Bonds15

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

2-(3-bromopropyl)-5-tridecyl-1,3,4-oxadiazole (PubChem CID 86073528) has the molecular formula C18H33BrN2O and a molecular weight of 373.38 g/mol. Its IUPAC name is 2-(3-bromopropyl)-5-tridecyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-bromopropyl)-5-tridecyl-1,3,4-oxadiazole
PubChem CID86073528
Molecular FormulaC18H33BrN2O
Molecular Weight373.38 g/mol
Exact Mass372.18
IUPAC Name2-(3-bromopropyl)-5-tridecyl-1,3,4-oxadiazole
SMILESCCCCCCCCCCCCCc1nnc(CCCBr)o1
InChIInChI=1S/C18H33BrN2O/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-21-18(22-17)15-13-16-19/h2-16H2,1H3
InChIKeyFGFMJAFULDGVDE-UHFFFAOYSA-N
XLogP6.25
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.38
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-octyl-1,3,4-oxadiazol-2-yl)methanamine
CID 65428930
2-(2-chloroethyl)-5-nonyl-1,3,4-oxadiazole
CID 65448728
2-(5-nonyl-1,3,4-oxadiazol-2-yl)ethanamine
CID 65426417
2-chloro-5-heptyl-1,3,4-oxadiazole
CID 114770895
2-(5-heptyl-1,3,4-oxadiazol-2-yl)-N-methylethanamine
CID 62162723
N-[(5-heptyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine
CID 62137386
N-[(5-nonyl-1,3,4-oxadiazol-2-yl)methyl]propan-2-amine
CID 65427375
2-(1-chloroethyl)-5-octyl-1,3,4-oxadiazole
CID 65448540
3-(5-pentyl-1,3,4-oxadiazol-2-yl)-N-propan-2-ylpropan-1-amine
CID 62138927
2-(4-methylphenyl)-5-nonyl-1,3,4-oxadiazole
CID 102384865
methyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate
CID 115960722
N-ethyl-1-(5-octyl-1,3,4-oxadiazol-2-yl)ethanamine
CID 65428734

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-5-tridecyl-1,3,4-oxadiazole?
The IUPAC name of 2-(3-bromopropyl)-5-tridecyl-1,3,4-oxadiazole (CID 86073528) is 2-(3-bromopropyl)-5-tridecyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-bromopropyl)-5-tridecyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-bromopropyl)-5-tridecyl-1,3,4-oxadiazole is CCCCCCCCCCCCCc1nnc(CCCBr)o1.
What is the InChIKey of 2-(3-bromopropyl)-5-tridecyl-1,3,4-oxadiazole?
The InChIKey is FGFMJAFULDGVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33BrN2O/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-21-18(22-17)15-13-16-19/h2-16H2,1H3.
What are the key properties of 2-(3-bromopropyl)-5-tridecyl-1,3,4-oxadiazole?
2-(3-bromopropyl)-5-tridecyl-1,3,4-oxadiazole has a molecular weight of 373.38 g/mol, XLogP of 6.25, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-5-tridecyl-1,3,4-oxadiazole is sourced from PubChem (CID 86073528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).