1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol

C13H15BrN2O2 — CID 63349792

IUPAC1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
SMILESCCC(O)Cc1nc(Cc2ccccc2Br)no1
InChIInChI=1S/C13H15BrN2O2/c1-2-10(17)8-13-15-12(16-18-13)7-9-5-3-4-6-11(9)14/h3-6,10,17H,2,7-8H2,1H3
InChIKeyAZAKUNVZUKNBGN-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.74
Rot. Bonds5

About 1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol

1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol (PubChem CID 63349792) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol.

Molecular Properties

Compound Name1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
PubChem CID63349792
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
SMILESCCC(O)Cc1nc(Cc2ccccc2Br)no1
InChIInChI=1S/C13H15BrN2O2/c1-2-10(17)8-13-15-12(16-18-13)7-9-5-3-4-6-11(9)14/h3-6,10,17H,2,7-8H2,1H3
InChIKeyAZAKUNVZUKNBGN-UHFFFAOYSA-N
XLogP2.74
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349638
1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 66143335
1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
CID 62828441
4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344518
1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 55118702
1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 115078997
3-[(2-bromophenyl)methyl]-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole
CID 62828779
3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63352544
1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 63349292
1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 63344609
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 55202789
1-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol
CID 63349681

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol?
The IUPAC name of 1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol (CID 63349792) is 1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol.
What is the SMILES notation for 1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol?
The canonical SMILES for 1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol is CCC(O)Cc1nc(Cc2ccccc2Br)no1.
What is the InChIKey of 1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol?
The InChIKey is AZAKUNVZUKNBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-2-10(17)8-13-15-12(16-18-13)7-9-5-3-4-6-11(9)14/h3-6,10,17H,2,7-8H2,1H3.
What are the key properties of 1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol?
1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol has a molecular weight of 311.18 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol is sourced from PubChem (CID 63349792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).