3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]butan-2-ol

C14H16N2O2 — CID 64986127

IUPAC3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
SMILESCC(O)C(C)c1nc(C2Cc3ccccc32)no1
InChIInChI=1S/C14H16N2O2/c1-8(9(2)17)14-15-13(16-18-14)12-7-10-5-3-4-6-11(10)12/h3-6,8-9,12,17H,7H2,1-2H3
InChIKeyGXILTRVEZFHCEG-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.24
Rot. Bonds3

About 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]butan-2-ol

3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]butan-2-ol (PubChem CID 64986127) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]butan-2-ol.

Molecular Properties

Compound Name3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
PubChem CID64986127
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
SMILESCC(O)C(C)c1nc(C2Cc3ccccc32)no1
InChIInChI=1S/C14H16N2O2/c1-8(9(2)17)14-15-13(16-18-14)12-7-10-5-3-4-6-11(10)12/h3-6,8-9,12,17H,7H2,1-2H3
InChIKeyGXILTRVEZFHCEG-UHFFFAOYSA-N
XLogP2.24
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]butan-2-ol with MolForge

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Related Compounds

3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine
CID 64985759
1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 64981821
(1S,2S)-1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900130
3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 64985646
3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid
CID 103500568
N-methyl-3-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63350528
3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65404693
3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-ol
CID 63346025
5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107706701
(1S)-2-methyl-1-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104901605
(1R)-1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine
CID 104894658
2-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
CID 64985486

Frequently Asked Questions

What is the IUPAC name of 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The IUPAC name of 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]butan-2-ol (CID 64986127) is 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]butan-2-ol.
What is the SMILES notation for 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The canonical SMILES for 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]butan-2-ol is CC(O)C(C)c1nc(C2Cc3ccccc32)no1.
What is the InChIKey of 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The InChIKey is GXILTRVEZFHCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-8(9(2)17)14-15-13(16-18-14)12-7-10-5-3-4-6-11(10)12/h3-6,8-9,12,17H,7H2,1-2H3.
What are the key properties of 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]butan-2-ol has a molecular weight of 244.29 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]butan-2-ol is sourced from PubChem (CID 64986127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).