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17601-94-4 | Benzonitrile, 2-amino-3-bromo-5-nitro-
CAS No: 17601-94-4 Catalog No: AG0021DS MDL No:MFCD00054185
Product Description
Catalog Number:
AG0021DS
Chemical Name:
Benzonitrile, 2-amino-3-bromo-5-nitro-
CAS Number:
17601-94-4
Molecular Formula:
C7H4BrN3O2
Molecular Weight:
242.0296
MDL Number:
MFCD00054185
IUPAC Name:
2-amino-3-bromo-5-nitrobenzonitrile
InChI:
InChI=1S/C7H4BrN3O2/c8-6-2-5(11(12)13)1-4(3-9)7(6)10/h1-2H,10H2
InChI Key:
MUHLVSZIVTURCZ-UHFFFAOYSA-N
SMILES:
N#Cc1cc(cc(c1N)Br)[N+](=O)[O-]
EC Number:
241-574-4
Properties
Complexity:
256
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
240.949g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
242.032g/mol
Monoisotopic Mass:
240.949g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
95.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
Literature
| Title | Journal |
|---|---|
| Hydrogen bonding in C-substituted nitroanilines: sheets built from alternating R(2)(2)(12) and R(6)(6)(36) rings in 2-bromo-6-cyano-4-nitroaniline. | Acta crystallographica. Section C, Crystal structure communications 20020201 |
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