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

C12H11ClN2O3 — CID 79474900

IUPACmethyl 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate
SMILESCOC(=O)Cc1nc(Cc2cccc(Cl)c2)no1
InChIInChI=1S/C12H11ClN2O3/c1-17-12(16)7-11-14-10(15-18-11)6-8-3-2-4-9(13)5-8/h2-5H,6-7H2,1H3
InChIKeyRYVXORRAMDCKOK-UHFFFAOYSA-N
MW266.68 g/mol
LogP2.03
Rot. Bonds4

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

methyl 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate (PubChem CID 79474900) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is methyl 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate
PubChem CID79474900
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Namemethyl 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate
SMILESCOC(=O)Cc1nc(Cc2cccc(Cl)c2)no1
InChIInChI=1S/C12H11ClN2O3/c1-17-12(16)7-11-14-10(15-18-11)6-8-3-2-4-9(13)5-8/h2-5H,6-7H2,1H3
InChIKeyRYVXORRAMDCKOK-UHFFFAOYSA-N
XLogP2.03
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate
CID 79474823
methyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate
CID 79474355
methyl 2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate
CID 79474499
2-[5-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide
CID 71970414
[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methanol
CID 63757779
1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
CID 55200671
N-[[5-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62504123
2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 61272827
1-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346314
1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-amine
CID 64670458
3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol
CID 63345855
methyl 2-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474343

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate?
The IUPAC name of methyl 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate (CID 79474900) is methyl 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate?
The canonical SMILES for methyl 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate is COC(=O)Cc1nc(Cc2cccc(Cl)c2)no1.
What is the InChIKey of methyl 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate?
The InChIKey is RYVXORRAMDCKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-17-12(16)7-11-14-10(15-18-11)6-8-3-2-4-9(13)5-8/h2-5H,6-7H2,1H3.
What are the key properties of methyl 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate?
methyl 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate has a molecular weight of 266.68 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate is sourced from PubChem (CID 79474900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).