3-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzoic acid

C16H18N2O3 — CID 62927064

IUPAC3-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESCC1CCCC(c2noc(-c3cccc(C(=O)O)c3)n2)C1
InChIInChI=1S/C16H18N2O3/c1-10-4-2-5-11(8-10)14-17-15(21-18-14)12-6-3-7-13(9-12)16(19)20/h3,6-7,9-11H,2,4-5,8H2,1H3,(H,19,20)
InChIKeyUQVSCUDOPPIMHB-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.73
Rot. Bonds3

About 3-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzoic acid

3-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzoic acid (PubChem CID 62927064) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzoic acid
PubChem CID62927064
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESCC1CCCC(c2noc(-c3cccc(C(=O)O)c3)n2)C1
InChIInChI=1S/C16H18N2O3/c1-10-4-2-5-11(8-10)14-17-15(21-18-14)12-6-3-7-13(9-12)16(19)20/h3,6-7,9-11H,2,4-5,8H2,1H3,(H,19,20)
InChIKeyUQVSCUDOPPIMHB-UHFFFAOYSA-N
XLogP3.73
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The IUPAC name of 3-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzoic acid (CID 62927064) is 3-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzoic acid.
What is the SMILES notation for 3-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The canonical SMILES for 3-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzoic acid is CC1CCCC(c2noc(-c3cccc(C(=O)O)c3)n2)C1.
What is the InChIKey of 3-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The InChIKey is UQVSCUDOPPIMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-10-4-2-5-11(8-10)14-17-15(21-18-14)12-6-3-7-13(9-12)16(19)20/h3,6-7,9-11H,2,4-5,8H2,1H3,(H,19,20).
What are the key properties of 3-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
3-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzoic acid has a molecular weight of 286.33 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]benzoic acid is sourced from PubChem (CID 62927064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).