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1166756-82-6 | Benzoic acid, 4-[5-(1-methylethyl)-1,2,4-oxadiazol-3-yl]-, methyl ester
CAS No: 1166756-82-6 Catalog No: AG000CYV MDL No:MFCD12198878
Product Description
Catalog Number:
AG000CYV
Chemical Name:
Benzoic acid, 4-[5-(1-methylethyl)-1,2,4-oxadiazol-3-yl]-, methyl ester
CAS Number:
1166756-82-6
Molecular Formula:
C13H14N2O3
Molecular Weight:
246.2619
MDL Number:
MFCD12198878
IUPAC Name:
methyl 4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzoate
InChI:
InChI=1S/C13H14N2O3/c1-8(2)12-14-11(15-18-12)9-4-6-10(7-5-9)13(16)17-3/h4-8H,1-3H3
InChI Key:
DHQLCHGFDBAXBP-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1)c1noc(n1)C(C)C
Properties
Complexity:
288
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.1g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
246.266g/mol
Monoisotopic Mass:
246.1g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
65.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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