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137393-50-1 | Butanoic acid, 2-(cyanomethyl)-3-oxo-, methyl ester
CAS No: 137393-50-1 Catalog No: AG00138Z MDL No:
Product Description
Catalog Number:
AG00138Z
Chemical Name:
Butanoic acid, 2-(cyanomethyl)-3-oxo-, methyl ester
CAS Number:
137393-50-1
Molecular Formula:
C7H9NO3
Molecular Weight:
155.1513
IUPAC Name:
methyl 2-(cyanomethyl)-3-oxobutanoate
InChI:
InChI=1S/C7H9NO3/c1-5(9)6(3-4-8)7(10)11-2/h6H,3H2,1-2H3
InChI Key:
IJYSRNHIHHUTQS-UHFFFAOYSA-N
SMILES:
N#CCC(C(=O)OC)C(=O)C
Properties
Complexity:
213
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
155.058g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
155.153g/mol
Monoisotopic Mass:
155.058g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
67.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3
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