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139362-99-5 | 1H-Isoindol-3-amine, 2,7a-dihydro-1-(nitromethylene)-
CAS No: 139362-99-5 Catalog No: AG001AVY MDL No:
Product Description
Catalog Number:
AG001AVY
Chemical Name:
1H-Isoindol-3-amine, 2,7a-dihydro-1-(nitromethylene)-
CAS Number:
139362-99-5
Molecular Formula:
C9H9N3O2
Molecular Weight:
191.1867
IUPAC Name:
3-(nitromethylidene)-2,3a-dihydroisoindol-1-amine
InChI:
InChI=1S/C9H9N3O2/c10-9-7-4-2-1-3-6(7)8(11-9)5-12(13)14/h1-6,11H,10H2
InChI Key:
HXEJKHYOPGUVKF-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)C=C1NC(=C2C1C=CC=C2)N
Properties
Complexity:
399
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
191.069g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
191.19g/mol
Monoisotopic Mass:
191.069g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
83.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
0.9
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