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

C12H12Cl2N2O2 — CID 81491862

IUPAC1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
SMILESCCC(O)Cc1nc(-c2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C12H12Cl2N2O2/c1-2-8(17)6-11-15-12(16-18-11)7-3-4-9(13)10(14)5-7/h3-5,8,17H,2,6H2,1H3
InChIKeyXHYKYSNWITYIFX-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.36
Rot. Bonds4

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

1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol (PubChem CID 81491862) has the molecular formula C12H12Cl2N2O2 and a molecular weight of 287.15 g/mol. Its IUPAC name is 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol.

Molecular Properties

Compound Name1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
PubChem CID81491862
Molecular FormulaC12H12Cl2N2O2
Molecular Weight287.15 g/mol
Exact Mass286.03
IUPAC Name1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
SMILESCCC(O)Cc1nc(-c2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C12H12Cl2N2O2/c1-2-8(17)6-11-15-12(16-18-11)7-3-4-9(13)10(14)5-7/h3-5,8,17H,2,6H2,1H3
InChIKeyXHYKYSNWITYIFX-UHFFFAOYSA-N
XLogP3.36
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 114015751
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 81492497
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 81492195
4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
CID 81491827
1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 107504626
4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106526091
1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 115568616
1-[3-(6-methoxypyridazin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 103375297
1-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349638
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 63350389
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine
CID 63350475
1-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 112751732

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The IUPAC name of 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol (CID 81491862) is 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol.
What is the SMILES notation for 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The canonical SMILES for 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol is CCC(O)Cc1nc(-c2ccc(Cl)c(Cl)c2)no1.
What is the InChIKey of 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The InChIKey is XHYKYSNWITYIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O2/c1-2-8(17)6-11-15-12(16-18-11)7-3-4-9(13)10(14)5-7/h3-5,8,17H,2,6H2,1H3.
What are the key properties of 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol has a molecular weight of 287.15 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol is sourced from PubChem (CID 81491862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).