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138886-90-5 | Benzonitrile, 3-(2,3,3-triethoxy-4-oxo-1-cyclobuten-1-yl)-
CAS No: 138886-90-5 Catalog No: AG0019R4 MDL No:
Product Description
Catalog Number:
AG0019R4
Chemical Name:
Benzonitrile, 3-(2,3,3-triethoxy-4-oxo-1-cyclobuten-1-yl)-
CAS Number:
138886-90-5
Molecular Formula:
C17H19NO4
Molecular Weight:
301.3371
IUPAC Name:
3-(2,3,3-triethoxy-4-oxocyclobuten-1-yl)benzonitrile
InChI:
InChI=1S/C17H19NO4/c1-4-20-16-14(13-9-7-8-12(10-13)11-18)15(19)17(16,21-5-2)22-6-3/h7-10H,4-6H2,1-3H3
InChI Key:
IWWOATGCSGAFFE-UHFFFAOYSA-N
SMILES:
CCOC1=C(c2cccc(c2)C#N)C(=O)C1(OCC)OCC
Properties
Complexity:
496
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
301.131g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
301.342g/mol
Monoisotopic Mass:
301.131g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
68.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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