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

C16H18N2O2 — CID 63346364

IUPAC2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
SMILESCc1cccc(-c2noc(C3CCCCCC3=O)n2)c1
InChIInChI=1S/C16H18N2O2/c1-11-6-5-7-12(10-11)15-17-16(20-18-15)13-8-3-2-4-9-14(13)19/h5-7,10,13H,2-4,8-9H2,1H3
InChIKeyOXSKXKKVWDMNDX-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.66
Rot. Bonds2

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

2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one (PubChem CID 63346364) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one.

Molecular Properties

Compound Name2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
PubChem CID63346364
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
SMILESCc1cccc(-c2noc(C3CCCCCC3=O)n2)c1
InChIInChI=1S/C16H18N2O2/c1-11-6-5-7-12(10-11)15-17-16(20-18-15)13-8-3-2-4-9-14(13)19/h5-7,10,13H,2-4,8-9H2,1H3
InChIKeyOXSKXKKVWDMNDX-UHFFFAOYSA-N
XLogP3.66
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 63344671
2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 104790947
2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 114331171
3-(3-methylphenyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 43109257
2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 63344549
2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 106849924
2-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 63344321
cyclopentyl-[(2S)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 812405
3-(3-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 102780773
N-cyclohexyl-3-(3-methylphenyl)-1,2,4-oxadiazol-5-amine
CID 119027837
3-(3-methylphenyl)-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 42765424
N-ethyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 3675967

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
The IUPAC name of 2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one (CID 63346364) is 2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one.
What is the SMILES notation for 2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
The canonical SMILES for 2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one is Cc1cccc(-c2noc(C3CCCCCC3=O)n2)c1.
What is the InChIKey of 2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
The InChIKey is OXSKXKKVWDMNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11-6-5-7-12(10-11)15-17-16(20-18-15)13-8-3-2-4-9-14(13)19/h5-7,10,13H,2-4,8-9H2,1H3.
What are the key properties of 2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one has a molecular weight of 270.33 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one is sourced from PubChem (CID 63346364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).