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Home > Other Heterocycles > 68804-02-4
68804-02-4 | Propanenitrile, 3-(4,7,7-trimethylbicyclo[4.1.0]hept-3-ylidene)-
CAS No: 68804-02-4 Catalog No: AG0061AI MDL No:
Product Description
Catalog Number:
AG0061AI
Chemical Name:
Propanenitrile, 3-(4,7,7-trimethylbicyclo[4.1.0]hept-3-ylidene)-
CAS Number:
68804-02-4
Molecular Formula:
C13H19N
Molecular Weight:
189.2967
IUPAC Name:
(3Z)-3-(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene)propanenitrile
InChI:
InChI=1S/C13H19N/c1-9-7-11-12(13(11,2)3)8-10(9)5-4-6-14/h5,9,11-12H,4,7-8H2,1-3H3/b10-5-
InChI Key:
WHPKEUKLQUSZBC-YHYXMXQVSA-N
SMILES:
CC1CC2C(CC1=CCC#N)C2(C)C
EC Number:
272-321-6
Properties
Complexity:
315
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
189.152g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
189.302g/mol
Monoisotopic Mass:
189.152g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
23.8A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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