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10017-05-7 | 1,3-Benzodioxole-5-acetonitrile, α-hydroxy-, (αR)-
CAS No: 10017-05-7 Catalog No: AG00014Z MDL No:
Product Description
Catalog Number:
AG00014Z
Chemical Name:
1,3-Benzodioxole-5-acetonitrile, α-hydroxy-, (αR)-
CAS Number:
10017-05-7
Molecular Formula:
C9H7NO3
Molecular Weight:
177.1568
IUPAC Name:
N-methylbutan-2-imine
InChI:
InChI=1S/C5H11N/c1-4-5(2)6-3/h4H2,1-3H3
InChI Key:
SPEFTWCKOFCJBY-UHFFFAOYSA-N
SMILES:
N#C[C@@H](c1ccc2c(c1)OCO2)O
Properties
Complexity:
55
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
85.089g/mol
Formal Charge:
0
Heavy Atom Count:
6
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
85.15g/mol
Monoisotopic Mass:
85.089g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
12.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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