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

C16H18N2O2 — CID 63345462

IUPAC4-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
SMILESCc1cccc(Cc2noc(C3CCC(=O)CC3)n2)c1
InChIInChI=1S/C16H18N2O2/c1-11-3-2-4-12(9-11)10-15-17-16(20-18-15)13-5-7-14(19)8-6-13/h2-4,9,13H,5-8,10H2,1H3
InChIKeyCGEDPVZOMBVDLW-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.20
Rot. Bonds3

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

4-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one (PubChem CID 63345462) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
PubChem CID63345462
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name4-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
SMILESCc1cccc(Cc2noc(C3CCC(=O)CC3)n2)c1
InChIInChI=1S/C16H18N2O2/c1-11-3-2-4-12(9-11)10-15-17-16(20-18-15)13-5-7-14(19)8-6-13/h2-4,9,13H,5-8,10H2,1H3
InChIKeyCGEDPVZOMBVDLW-UHFFFAOYSA-N
XLogP3.20
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-benzyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one
CID 55201043
4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 55203544
3-[(3-methylphenyl)methyl]-5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole
CID 104911769
3-[(3-methylphenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 102780864
2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 63350679
4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 55201047
3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474101
N-ethyl-2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 63350856
4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
CID 63348650
5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-[(3-methylphenyl)methyl]-1,2,4-oxadiazole
CID 103467005
4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 65129428
2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde
CID 115080556

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The IUPAC name of 4-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one (CID 63345462) is 4-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The canonical SMILES for 4-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one is Cc1cccc(Cc2noc(C3CCC(=O)CC3)n2)c1.
What is the InChIKey of 4-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The InChIKey is CGEDPVZOMBVDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11-3-2-4-12(9-11)10-15-17-16(20-18-15)13-5-7-14(19)8-6-13/h2-4,9,13H,5-8,10H2,1H3.
What are the key properties of 4-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
4-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one has a molecular weight of 270.33 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one is sourced from PubChem (CID 63345462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).