propan-2-yl 5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate

C13H13ClN2O3 — CID 5307859

IUPACpropan-2-yl 5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCC(C)OC(=O)c1nnc(Cc2ccc(Cl)cc2)o1
InChIInChI=1S/C13H13ClN2O3/c1-8(2)18-13(17)12-16-15-11(19-12)7-9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyZUVPWBIBQSIIAH-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.88
Rot. Bonds4

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

propan-2-yl 5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate (PubChem CID 5307859) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is propan-2-yl 5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate
PubChem CID5307859
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Namepropan-2-yl 5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCC(C)OC(=O)c1nnc(Cc2ccc(Cl)cc2)o1
InChIInChI=1S/C13H13ClN2O3/c1-8(2)18-13(17)12-16-15-11(19-12)7-9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyZUVPWBIBQSIIAH-UHFFFAOYSA-N
XLogP2.88
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of propan-2-yl 5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate (CID 5307859) is propan-2-yl 5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for propan-2-yl 5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate is CC(C)OC(=O)c1nnc(Cc2ccc(Cl)cc2)o1.
What is the InChIKey of propan-2-yl 5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is ZUVPWBIBQSIIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-8(2)18-13(17)12-16-15-11(19-12)7-9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3.
What are the key properties of propan-2-yl 5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate?
propan-2-yl 5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 280.71 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 5307859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).