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116253-87-3 | 1H-Isoindole-1,3(2H)-dione, 2-(4,4,4-trichloro-3-oxo-1-buten-1-yl)-
CAS No: 116253-87-3 Catalog No: AG000C24 MDL No:
Product Description
Catalog Number:
AG000C24
Chemical Name:
1H-Isoindole-1,3(2H)-dione, 2-(4,4,4-trichloro-3-oxo-1-buten-1-yl)-
CAS Number:
116253-87-3
Molecular Formula:
C12H6Cl3NO3
Molecular Weight:
318.5399
IUPAC Name:
2-(4,4,4-trichloro-3-oxobut-1-enyl)isoindole-1,3-dione
InChI:
InChI=1S/C12H6Cl3NO3/c13-12(14,15)9(17)5-6-16-10(18)7-3-1-2-4-8(7)11(16)19/h1-6H
InChI Key:
FXYFYCNSBCAZOV-UHFFFAOYSA-N
SMILES:
O=C(C(Cl)(Cl)Cl)C=CN1C(=O)c2c(C1=O)cccc2
Properties
Complexity:
432
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
316.941g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
318.534g/mol
Monoisotopic Mass:
316.941g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3
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