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1261551-44-3 | Benzeneacetonitrile, 2-amino-4-nitro-
CAS No: 1261551-44-3 Catalog No: AG000RU9 MDL No:
Product Description
Catalog Number:
AG000RU9
Chemical Name:
Benzeneacetonitrile, 2-amino-4-nitro-
CAS Number:
1261551-44-3
Molecular Formula:
C8H7N3O2
Molecular Weight:
177.1601
IUPAC Name:
2-(2-amino-4-nitrophenyl)acetonitrile
InChI:
InChI=1S/C8H7N3O2/c9-4-3-6-1-2-7(11(12)13)5-8(6)10/h1-2,5H,3,10H2
InChI Key:
MHFQVBLHPHNWLH-UHFFFAOYSA-N
SMILES:
N#CCc1ccc(cc1N)[N+](=O)[O-]
Properties
Complexity:
240
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
177.054g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
177.163g/mol
Monoisotopic Mass:
177.054g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
95.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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