methyl 1-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate

C14H13ClN2O3 — CID 79733484

IUPACmethyl 1-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2nc(Cc3ccccc3Cl)no2)CC1
InChIInChI=1S/C14H13ClN2O3/c1-19-13(18)14(6-7-14)12-16-11(17-20-12)8-9-4-2-3-5-10(9)15/h2-5H,6-8H2,1H3
InChIKeySUHYSZNLNUYLLI-UHFFFAOYSA-N
MW292.72 g/mol
LogP2.52
Rot. Bonds4

About methyl 1-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate

methyl 1-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate (PubChem CID 79733484) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is methyl 1-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
PubChem CID79733484
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Namemethyl 1-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2nc(Cc3ccccc3Cl)no2)CC1
InChIInChI=1S/C14H13ClN2O3/c1-19-13(18)14(6-7-14)12-16-11(17-20-12)8-9-4-2-3-5-10(9)15/h2-5H,6-8H2,1H3
InChIKeySUHYSZNLNUYLLI-UHFFFAOYSA-N
XLogP2.52
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate (CID 79733484) is methyl 1-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate is COC(=O)C1(c2nc(Cc3ccccc3Cl)no2)CC1.
What is the InChIKey of methyl 1-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The InChIKey is SUHYSZNLNUYLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c1-19-13(18)14(6-7-14)12-16-11(17-20-12)8-9-4-2-3-5-10(9)15/h2-5H,6-8H2,1H3.
What are the key properties of methyl 1-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
methyl 1-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate has a molecular weight of 292.72 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 79733484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).