1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol

C14H17ClN2O2 — CID 55201059

IUPAC1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)C(O)Cc1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C14H17ClN2O2/c1-14(2,3)11(18)8-12-16-13(17-19-12)9-6-4-5-7-10(9)15/h4-7,11,18H,8H2,1-3H3
InChIKeyXRONSNRTIQTCFS-UHFFFAOYSA-N
MW280.75 g/mol
LogP3.34
Rot. Bonds3

About 1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol

1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol (PubChem CID 55201059) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol
PubChem CID55201059
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC Name1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)C(O)Cc1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C14H17ClN2O2/c1-14(2,3)11(18)8-12-16-13(17-19-12)9-6-4-5-7-10(9)15/h4-7,11,18H,8H2,1-3H3
InChIKeyXRONSNRTIQTCFS-UHFFFAOYSA-N
XLogP3.34
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol
CID 63346050
3,3-dimethyl-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63344942
1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol
CID 63349225
3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 81073046
3,3-dimethyl-1-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butan-2-ol
CID 63345645
2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanamine
CID 63352508
2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone
CID 63345476
2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 80740466
methyl 2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474434
3,3-dimethyl-1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349339
3,3-dimethyl-1-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349675
3,3-dimethyl-1-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 115531401

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol?
The IUPAC name of 1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol (CID 55201059) is 1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol?
The canonical SMILES for 1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol is CC(C)(C)C(O)Cc1nc(-c2ccccc2Cl)no1.
What is the InChIKey of 1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol?
The InChIKey is XRONSNRTIQTCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-14(2,3)11(18)8-12-16-13(17-19-12)9-6-4-5-7-10(9)15/h4-7,11,18H,8H2,1-3H3.
What are the key properties of 1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol?
1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol has a molecular weight of 280.75 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 55201059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).