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161534-76-5 | 1H-Isoindole-1,3(2H)-dione, 4-amino-, hydrate (1:1)
CAS No: 161534-76-5 Catalog No: AG001VNN MDL No:
Product Description
Catalog Number:
AG001VNN
Chemical Name:
1H-Isoindole-1,3(2H)-dione, 4-amino-, hydrate (1:1)
CAS Number:
161534-76-5
Molecular Formula:
C8H8N2O3
Molecular Weight:
180.1607
IUPAC Name:
4-aminoisoindole-1,3-dione;hydrate
InChI:
InChI=1S/C8H6N2O2.H2O/c9-5-3-1-2-4-6(5)8(12)10-7(4)11;/h1-3H,9H2,(H,10,11,12);1H2
InChI Key:
NGVRNBYSQSFSEG-UHFFFAOYSA-N
SMILES:
O=C1NC(=O)c2c1c(N)ccc2.O
Properties
Complexity:
239
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.053g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
180.163g/mol
Monoisotopic Mass:
180.053g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
73.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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