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123732-09-2 | Benzonitrile, 4-(3-oxocyclohexyl)-
CAS No: 123732-09-2 Catalog No: AG000L1B MDL No:MFCD03841072
Product Description
Catalog Number:
AG000L1B
Chemical Name:
Benzonitrile, 4-(3-oxocyclohexyl)-
CAS Number:
123732-09-2
Molecular Formula:
C13H13NO
Molecular Weight:
199.2484
MDL Number:
MFCD03841072
IUPAC Name:
4-(3-oxocyclohexyl)benzonitrile
InChI:
InChI=1S/C13H13NO/c14-9-10-4-6-11(7-5-10)12-2-1-3-13(15)8-12/h4-7,12H,1-3,8H2
InChI Key:
YERDBWDYWNZYDJ-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)C1CCCC(=O)C1
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:
1
Topological Polar Surface Area:
40.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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