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887591-70-0 | Benzenepropanenitrile, 2-cyano-b-oxo-
CAS No: 887591-70-0 Catalog No: AG004BBX MDL No:
Product Description
Catalog Number:
AG004BBX
Chemical Name:
Benzenepropanenitrile, 2-cyano-b-oxo-
CAS Number:
887591-70-0
Molecular Formula:
C10H6N2O
Molecular Weight:
170.1674
IUPAC Name:
2-(2-cyanoacetyl)benzonitrile
InChI:
InChI=1S/C10H6N2O/c11-6-5-10(13)9-4-2-1-3-8(9)7-12/h1-4H,5H2
InChI Key:
NIHZMKXVLNKCOY-UHFFFAOYSA-N
SMILES:
N#CCC(=O)c1ccccc1C#N
Properties
Complexity:
291
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
170.048g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
170.171g/mol
Monoisotopic Mass:
170.048g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
64.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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