CAS 259793-97-0

1 2D Structure

CAS 259793-97-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-nitro-2-oxo-1H-pyrazine-3-carboxamide

2.1.2 InChI

InChI=1S/C5H4N4O4/c6-4(10)3-5(11)7-1-2(8-3)9(12)13/h1H,(H2,6,10)(H,7,11)

2.1.3 InChI Key

OSFLEHUTGSKIPE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(N=C(C(=O)N1)C(=O)N)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 259793-97-0

2. 3-hydroxy-6-nitropyrazine-2-carboxamide

3. 5-nitro-2-oxo-1h-pyrazine-3-carboxamide

4. 2-pyrazinecarboxamide, 6-nitro-3,4-dihydro-3-oxo-

5. Schembl2698093

6. Dtxsid70627389

7. Mfcd21648235

8. Zinc77011398

9. Akos005166862

10. Akos022182796

11. 3-hydroxy-6-nitro-2-pyrazinecarboxamide

12. Cs-0450171

13. F19605

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₅H₄N₄O₄
Molecular Weight	184.11 g/mol
XLogP3	-0.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	184.02325462 g/mol
Monoisotopic Mass	184.02325462 g/mol
Topological Polar Surface Area	130 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	350
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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