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88755-23-1 | 2,4-bis(1,3-benzodioxol-5-yl)-4-oxobutanenitrile
CAS No: 88755-23-1 Catalog No: AG004CNY MDL No:
Product Description
Catalog Number:
AG004CNY
Chemical Name:
2,4-bis(1,3-benzodioxol-5-yl)-4-oxobutanenitrile
CAS Number:
88755-23-1
Molecular Formula:
C18H13NO5
Molecular Weight:
323.2995
IUPAC Name:
2,4-bis(1,3-benzodioxol-5-yl)-4-oxobutanenitrile
InChI:
InChI=1S/C18H13NO5/c19-8-13(11-1-3-15-17(6-11)23-9-21-15)5-14(20)12-2-4-16-18(7-12)24-10-22-16/h1-4,6-7,13H,5,9-10H2
InChI Key:
GERIZYQICSGUMZ-UHFFFAOYSA-N
SMILES:
N#CC(c1ccc2c(c1)OCO2)CC(=O)c1ccc2c(c1)OCO2
NSC Number:
162495
Properties
Complexity:
529
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
323.079g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
323.304g/mol
Monoisotopic Mass:
323.079g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
77.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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