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20020-13-7 | Benzenamine, N,4-dinitro-
CAS No: 20020-13-7 Catalog No: AG002CLU MDL No:
Product Description
Catalog Number:
AG002CLU
Chemical Name:
Benzenamine, N,4-dinitro-
CAS Number:
20020-13-7
Molecular Formula:
C6H5N3O4
Molecular Weight:
183.1216
IUPAC Name:
N-(4-nitrophenyl)nitramide
InChI:
InChI=1S/C6H5N3O4/c10-8(11)6-3-1-5(2-4-6)7-9(12)13/h1-4,7H
InChI Key:
AZYSOGIJGXOMLZ-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)Nc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
201
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
183.028g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
183.123g/mol
Monoisotopic Mass:
183.028g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
Literature
| Title | Journal |
|---|---|
| Structure of N,4-dinitroaniline and its complex with sulfolane at 85 K; on the proton donor-acceptor affinity of the primary nitramine (HNNO2) group. | Acta crystallographica. Section B, Structural science 20020201 |
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