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211096-54-7 | Benzonitrile, 2,3-diamino-4-nitro-
CAS No: 211096-54-7 Catalog No: AG002L5E MDL No:
Product Description
Catalog Number:
AG002L5E
Chemical Name:
Benzonitrile, 2,3-diamino-4-nitro-
CAS Number:
211096-54-7
Molecular Formula:
C7H6N4O2
Molecular Weight:
178.1481
IUPAC Name:
2,3-diamino-4-nitrobenzonitrile
InChI:
InChI=1S/C7H6N4O2/c8-3-4-1-2-5(11(12)13)7(10)6(4)9/h1-2H,9-10H2
InChI Key:
SIPGPNCYXRIXFD-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(c(c1N)N)[N+](=O)[O-]
Properties
Complexity:
253
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.049g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
178.151g/mol
Monoisotopic Mass:
178.049g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
122A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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