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68804-01-3 | 3-(3,7,7-TRIMETHYLBICYCLO[4.1.0]HEPT-2-YLIDENE)PROPIONONITRILE
CAS No: 68804-01-3 Catalog No: AG006H57 MDL No:
Product Description
Catalog Number:
AG006H57
Chemical Name:
3-(3,7,7-TRIMETHYLBICYCLO[4.1.0]HEPT-2-YLIDENE)PROPIONONITRILE
CAS Number:
68804-01-3
Molecular Formula:
C13H19N
Molecular Weight:
189.2967
IUPAC Name:
(3E)-3-(3,7,7-trimethyl-2-bicyclo[4.1.0]heptanylidene)propanenitrile
InChI:
InChI=1S/C13H19N/c1-9-6-7-11-12(13(11,2)3)10(9)5-4-8-14/h5,9,11-12H,4,6-7H2,1-3H3/b10-5+
InChI Key:
QPHPMTHPQCNHIQ-BJMVGYQFSA-N
SMILES:
N#CCC=C1C(C)CCC2C1C2(C)C
EC Number:
272-320-0
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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