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51580-99-5 | 2-(2-CYANOETHYL)ISOXAZOLIN-5-ONE
CAS No: 51580-99-5 Catalog No: AG006V8L MDL No:
Product Description
Catalog Number:
AG006V8L
Chemical Name:
2-(2-CYANOETHYL)ISOXAZOLIN-5-ONE
CAS Number:
51580-99-5
Molecular Formula:
C6H8N2O2
Molecular Weight:
140.1399
IUPAC Name:
3-(5-oxo-1,2-oxazol-2-yl)propanenitrile
InChI:
InChI=1S/C6H6N2O2/c7-3-1-4-8-5-2-6(9)10-8/h2,5H,1,4H2
InChI Key:
DNSSEQBYSHSUGR-UHFFFAOYSA-N
SMILES:
C(N1CCC(=O)O1)CC#N
Properties
Complexity:
213
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
138.043g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
138.126g/mol
Monoisotopic Mass:
138.043g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
53.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1
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