4CH-016590

1 2D Structure

4CH-016590

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,4-dinitroaniline

2.1.2 InChI

InChI=1S/C6H5N3O4/c7-4-1-2-5(8(10)11)6(3-4)9(12)13/h1-3H,7H2

2.1.3 InChI Key

IPZPZSUDOPUDPM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1N)[N+](=O)[O-])[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 610-41-3

2. Benzenamine, 3,4-dinitro-

3. Schembl1254184

4. Dtxsid40209858

5. Zinc5161708

6. Mfcd00456811

7. Akos015916305

8. Akos016007696

9. Ps-6135

10. Db-053778

11. Cs-0204251

12. Ft-0632543

13. A22410

14. Ae-848/34529004

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₆H₅N₃O₄
Molecular Weight	183.12 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	183.02800565 g/mol
Monoisotopic Mass	183.02800565 g/mol
Topological Polar Surface Area	118 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	221
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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