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

C14H16N2O3 — CID 104790947

IUPAC2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
SMILESCc1occc1-c1noc(C2CCCCCC2=O)n1
InChIInChI=1S/C14H16N2O3/c1-9-10(7-8-18-9)13-15-14(19-16-13)11-5-3-2-4-6-12(11)17/h7-8,11H,2-6H2,1H3
InChIKeyXHFGNRIMQWALOH-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.25
Rot. Bonds2

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

2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one (PubChem CID 104790947) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one.

Molecular Properties

Compound Name2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
PubChem CID104790947
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
SMILESCc1occc1-c1noc(C2CCCCCC2=O)n1
InChIInChI=1S/C14H16N2O3/c1-9-10(7-8-18-9)13-15-14(19-16-13)11-5-3-2-4-6-12(11)17/h7-8,11H,2-6H2,1H3
InChIKeyXHFGNRIMQWALOH-UHFFFAOYSA-N
XLogP3.25
TPSA69.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 63344285
2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 63344549
2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 63346364
5-(azepan-2-yl)-3-(2-methylfuran-3-yl)-1,2,4-oxadiazole
CID 113453222
2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 63344313
4-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 104790960
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
2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 114331171
3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptan-2-amine
CID 104788754
2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106526792
2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 63344671

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
The IUPAC name of 2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one (CID 104790947) is 2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one.
What is the SMILES notation for 2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
The canonical SMILES for 2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one is Cc1occc1-c1noc(C2CCCCCC2=O)n1.
What is the InChIKey of 2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
The InChIKey is XHFGNRIMQWALOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9-10(7-8-18-9)13-15-14(19-16-13)11-5-3-2-4-6-12(11)17/h7-8,11H,2-6H2,1H3.
What are the key properties of 2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one has a molecular weight of 260.29 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one is sourced from PubChem (CID 104790947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).