(1S)-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol

C11H11BrN2O2 — CID 103084135

IUPAC(1S)-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
SMILESCc1cc(Br)ccc1-c1noc([C@H](C)O)n1
InChIInChI=1S/C11H11BrN2O2/c1-6-5-8(12)3-4-9(6)10-13-11(7(2)15)16-14-10/h3-5,7,15H,1-2H3/t7-/m0/s1
InChIKeyBXIQATJWFBJQNH-ZETCQYMHSA-N
MW283.12 g/mol
LogP2.86
Rot. Bonds2

About (1S)-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol

(1S)-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol (PubChem CID 103084135) has the molecular formula C11H11BrN2O2 and a molecular weight of 283.12 g/mol. Its IUPAC name is (1S)-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
PubChem CID103084135
Molecular FormulaC11H11BrN2O2
Molecular Weight283.12 g/mol
Exact Mass282.00
IUPAC Name(1S)-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
SMILESCc1cc(Br)ccc1-c1noc([C@H](C)O)n1
InChIInChI=1S/C11H11BrN2O2/c1-6-5-8(12)3-4-9(6)10-13-11(7(2)15)16-14-10/h3-5,7,15H,1-2H3/t7-/m0/s1
InChIKeyBXIQATJWFBJQNH-ZETCQYMHSA-N
XLogP2.86
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R)-1-amino-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 103083443
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 103084112
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 103084052
(2S)-2-amino-2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 103083198
2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 103084077
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 103084080
4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 103083344
6-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine
CID 103083259
N-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 103083454
[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
CID 103083370
1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 103084073
(1R)-1-[3-(2,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 96782248

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol?
The IUPAC name of (1S)-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol (CID 103084135) is (1S)-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol.
What is the SMILES notation for (1S)-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol?
The canonical SMILES for (1S)-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol is Cc1cc(Br)ccc1-c1noc([C@H](C)O)n1.
What is the InChIKey of (1S)-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol?
The InChIKey is BXIQATJWFBJQNH-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H11BrN2O2/c1-6-5-8(12)3-4-9(6)10-13-11(7(2)15)16-14-10/h3-5,7,15H,1-2H3/t7-/m0/s1.
What are the key properties of (1S)-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol?
(1S)-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol has a molecular weight of 283.12 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol is sourced from PubChem (CID 103084135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).