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125116-22-5 | Benzonitrile, 4-[(2-oxocyclopentyl)methyl]-
CAS No: 125116-22-5 Catalog No: AG000N80 MDL No:
Product Description
Catalog Number:
AG000N80
Chemical Name:
Benzonitrile, 4-[(2-oxocyclopentyl)methyl]-
CAS Number:
125116-22-5
Molecular Formula:
C13H13NO
Molecular Weight:
199.2484
IUPAC Name:
4-[(2-oxocyclopentyl)methyl]benzonitrile
InChI:
InChI=1S/C13H13NO/c14-9-11-6-4-10(5-7-11)8-12-2-1-3-13(12)15/h4-7,12H,1-3,8H2
InChI Key:
FDADFPIDKGHHHY-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)CC1CCCC1=O
Properties
Complexity:
280
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
199.1g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
199.253g/mol
Monoisotopic Mass:
199.1g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
40.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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