2-bromo-5-(4-butoxyphenyl)-1,3,4-oxadiazole

C12H13BrN2O2 — CID 114771327

IUPAC2-bromo-5-(4-butoxyphenyl)-1,3,4-oxadiazole
SMILESCCCCOc1ccc(-c2nnc(Br)o2)cc1
InChIInChI=1S/C12H13BrN2O2/c1-2-3-8-16-10-6-4-9(5-7-10)11-14-15-12(13)17-11/h4-7H,2-3,8H2,1H3
InChIKeyCNYPXSJVRMDPGT-UHFFFAOYSA-N
MW297.15 g/mol
LogP3.68
Rot. Bonds5

About 2-bromo-5-(4-butoxyphenyl)-1,3,4-oxadiazole

2-bromo-5-(4-butoxyphenyl)-1,3,4-oxadiazole (PubChem CID 114771327) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 2-bromo-5-(4-butoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-bromo-5-(4-butoxyphenyl)-1,3,4-oxadiazole
PubChem CID114771327
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name2-bromo-5-(4-butoxyphenyl)-1,3,4-oxadiazole
SMILESCCCCOc1ccc(-c2nnc(Br)o2)cc1
InChIInChI=1S/C12H13BrN2O2/c1-2-3-8-16-10-6-4-9(5-7-10)11-14-15-12(13)17-11/h4-7H,2-3,8H2,1H3
InChIKeyCNYPXSJVRMDPGT-UHFFFAOYSA-N
XLogP3.68
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102166684
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956
2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole
CID 102447909
2-(4-octoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole
CID 139201252
5-(4-dodecoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 102420099
2-(4-butoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole
CID 43513070
2-(4-butoxyphenyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 56697618
2-(4-hexoxyphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4-oxadiazole
CID 50936800
2-[2,5-diethoxy-4-[5-(4-octoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
CID 101367535
2-(4-butoxyphenyl)-1,3-oxazole
CID 69161830
(E)-3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81251984
[4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate
CID 102447911

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(4-butoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-bromo-5-(4-butoxyphenyl)-1,3,4-oxadiazole (CID 114771327) is 2-bromo-5-(4-butoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-bromo-5-(4-butoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-bromo-5-(4-butoxyphenyl)-1,3,4-oxadiazole is CCCCOc1ccc(-c2nnc(Br)o2)cc1.
What is the InChIKey of 2-bromo-5-(4-butoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is CNYPXSJVRMDPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-2-3-8-16-10-6-4-9(5-7-10)11-14-15-12(13)17-11/h4-7H,2-3,8H2,1H3.
What are the key properties of 2-bromo-5-(4-butoxyphenyl)-1,3,4-oxadiazole?
2-bromo-5-(4-butoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 297.15 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(4-butoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 114771327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).