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72764-23-9 | Bicyclo[2.2.2]octane-1-carboxylic acid, 2-cyano-
CAS No: 72764-23-9 Catalog No: AG005F4D MDL No:
Product Description
Catalog Number:
AG005F4D
Chemical Name:
Bicyclo[2.2.2]octane-1-carboxylic acid, 2-cyano-
CAS Number:
72764-23-9
Molecular Formula:
C10H13NO2
Molecular Weight:
179.2157
IUPAC Name:
2-cyanobicyclo[2.2.2]octane-1-carboxylic acid
InChI:
InChI=1S/C10H13NO2/c11-6-8-5-7-1-3-10(8,4-2-7)9(12)13/h7-8H,1-5H2,(H,12,13)
InChI Key:
NAOJWDWMTPFEEI-UHFFFAOYSA-N
SMILES:
N#CC1CC2CCC1(CC2)C(=O)O
Properties
Complexity:
281
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.095g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
179.219g/mol
Monoisotopic Mass:
179.095g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
61.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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