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1780-48-9 | Benzenepropanenitrile, β-oxo-α-propyl-
CAS No: 1780-48-9 Catalog No: AG0025PM MDL No:
Product Description
Catalog Number:
AG0025PM
Chemical Name:
Benzenepropanenitrile, β-oxo-α-propyl-
CAS Number:
1780-48-9
Molecular Formula:
C12H13NO
Molecular Weight:
187.2377
IUPAC Name:
2-benzoylpentanenitrile
InChI:
InChI=1S/C12H13NO/c1-2-6-11(9-13)12(14)10-7-4-3-5-8-10/h3-5,7-8,11H,2,6H2,1H3
InChI Key:
CHOBBVMFOFGSBL-UHFFFAOYSA-N
SMILES:
CCCC(C(=O)c1ccccc1)C#N
Properties
Complexity:
232
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
187.1g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
187.242g/mol
Monoisotopic Mass:
187.1g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
40.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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