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120069-02-5 | Propanoic acid, 3-cyano-3-oxo-, ethyl ester
CAS No: 120069-02-5 Catalog No: AG000Q7Y MDL No:
Product Description
Catalog Number:
AG000Q7Y
Chemical Name:
Propanoic acid, 3-cyano-3-oxo-, ethyl ester
CAS Number:
120069-02-5
Molecular Formula:
C6H7NO3
Molecular Weight:
141.1247
IUPAC Name:
ethyl 3-cyano-3-oxopropanoate
InChI:
InChI=1S/C6H7NO3/c1-2-10-6(9)3-5(8)4-7/h2-3H2,1H3
InChI Key:
MYDPCIRCXDPVPP-UHFFFAOYSA-N
SMILES:
CCOC(=O)CC(=O)C#N
Properties
Complexity:
188
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
141.043g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
141.126g/mol
Monoisotopic Mass:
141.043g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
67.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
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