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

C12H10Cl2N2O3 — CID 79474355

IUPACmethyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate
SMILESCOC(=O)Cc1nc(Cc2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C12H10Cl2N2O3/c1-18-12(17)6-11-15-10(16-19-11)5-7-2-3-8(13)9(14)4-7/h2-4H,5-6H2,1H3
InChIKeyWCWBCPVZSMRZAL-UHFFFAOYSA-N
MW301.13 g/mol
LogP2.68
Rot. Bonds4

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

methyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate (PubChem CID 79474355) has the molecular formula C12H10Cl2N2O3 and a molecular weight of 301.13 g/mol. Its IUPAC name is methyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate
PubChem CID79474355
Molecular FormulaC12H10Cl2N2O3
Molecular Weight301.13 g/mol
Exact Mass300.01
IUPAC Namemethyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate
SMILESCOC(=O)Cc1nc(Cc2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C12H10Cl2N2O3/c1-18-12(17)6-11-15-10(16-19-11)5-7-2-3-8(13)9(14)4-7/h2-4H,5-6H2,1H3
InChIKeyWCWBCPVZSMRZAL-UHFFFAOYSA-N
XLogP2.68
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate?
The IUPAC name of methyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate (CID 79474355) is methyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate?
The canonical SMILES for methyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate is COC(=O)Cc1nc(Cc2ccc(Cl)c(Cl)c2)no1.
What is the InChIKey of methyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate?
The InChIKey is WCWBCPVZSMRZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O3/c1-18-12(17)6-11-15-10(16-19-11)5-7-2-3-8(13)9(14)4-7/h2-4H,5-6H2,1H3.
What are the key properties of methyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate?
methyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate has a molecular weight of 301.13 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate is sourced from PubChem (CID 79474355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).