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922189-68-2 | 4(3H)-Quinazolinone, 2-[(1E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-iodo-
CAS No: 922189-68-2 Catalog No: AG006F1D MDL No:
Product Description
Catalog Number:
AG006F1D
Chemical Name:
4(3H)-Quinazolinone, 2-[(1E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-iodo-
CAS Number:
922189-68-2
Molecular Formula:
C17H11IN2O3
Molecular Weight:
418.1853
IUPAC Name:
2-[2-(1,3-benzodioxol-5-yl)ethenyl]-6-iodo-3H-quinazolin-4-one
InChI:
InChI=1S/C17H11IN2O3/c18-11-3-4-13-12(8-11)17(21)20-16(19-13)6-2-10-1-5-14-15(7-10)23-9-22-14/h1-8H,9H2,(H,19,20,21)
InChI Key:
GGMKRRJLDQIHCK-UHFFFAOYSA-N
SMILES:
Ic1ccc2c(c1)c(=O)[nH]c(n2)/C=C/c1ccc2c(c1)OCO2
Properties
Complexity:
536
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
417.981g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
418.19g/mol
Monoisotopic Mass:
417.981g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
59.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.2
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