4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one

C9H12N2O2 — CID 63346585

IUPAC4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one
SMILESCc1noc(C2CCC(=O)CC2)n1
InChIInChI=1S/C9H12N2O2/c1-6-10-9(13-11-6)7-2-4-8(12)5-3-7/h7H,2-5H2,1H3
InChIKeyIKBWGTJNGDKJTL-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.60
Rot. Bonds1

About 4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one

4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one (PubChem CID 63346585) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one.

Molecular Properties

Compound Name4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one
PubChem CID63346585
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one
SMILESCc1noc(C2CCC(=O)CC2)n1
InChIInChI=1S/C9H12N2O2/c1-6-10-9(13-11-6)7-2-4-8(12)5-3-7/h7H,2-5H2,1H3
InChIKeyIKBWGTJNGDKJTL-UHFFFAOYSA-N
XLogP1.60
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 162193867
CID 162193867
4-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 63345383
3-methyl-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 21476662
4-[3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 167769826
4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 65129428
4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 106815656
5-[(4S)-azepan-4-yl]-3-methyl-1,2,4-oxadiazole
CID 97179514
4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 65137410
4-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 116780269
3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopentan-1-amine
CID 66033169
4-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 63345462
5-(3,3-dimethylcyclopentyl)-3-methyl-1,2,4-oxadiazole
CID 127801903

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one?
The IUPAC name of 4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one (CID 63346585) is 4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one.
What is the SMILES notation for 4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one?
The canonical SMILES for 4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one is Cc1noc(C2CCC(=O)CC2)n1.
What is the InChIKey of 4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one?
The InChIKey is IKBWGTJNGDKJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-6-10-9(13-11-6)7-2-4-8(12)5-3-7/h7H,2-5H2,1H3.
What are the key properties of 4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one?
4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one has a molecular weight of 180.21 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one is sourced from PubChem (CID 63346585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).