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Home > Other Heterocycles > 99765-55-6
99765-55-6 | 2-({[1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[2.2.1]hept-2-yl]oxy}methyl)benzonitrile
CAS No: 99765-55-6 Catalog No: AG004X88 MDL No:
Product Description
Catalog Number:
AG004X88
Chemical Name:
2-({[1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[2.2.1]hept-2-yl]oxy}methyl)benzonitrile
CAS Number:
99765-55-6
Molecular Formula:
C18H21NO2
Molecular Weight:
283.3648
IUPAC Name:
2-[(1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzonitrile
InChI:
InChI=1S/C18H21NO2/c1-13(2)18-9-8-17(3,21-18)16(10-18)20-12-15-7-5-4-6-14(15)11-19/h4-7,16H,1,8-10,12H2,2-3H3
InChI Key:
GOAWQFQGCLGMJA-UHFFFAOYSA-N
SMILES:
N#Cc1ccccc1COC1CC2(OC1(C)CC2)C(=C)C
Properties
Complexity:
479
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
283.157g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
283.371g/mol
Monoisotopic Mass:
283.157g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
42.2A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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