MolPort-001-904-996

Synopsis, Chemistry

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Also known as: 131394-19-9, 1-(5-nitro-2h-tetrazol-2-yl)propan-2-one, 1-(5-nitro-2h-1,2,3,4-tetrazol-2-yl)propan-2-one, 1-(5-nitrotetrazol-2-yl)propan-2-one, 2-acetonyl-5-nitrotetrazole, 1-(5-nitro-1,2,3,4-tetraazol-2-yl)acetone

Molecular Formula

C₄H₅N₅O₃

Molecular Weight

171.11 g/mol

InChI Key

RNOFFEQSFLGZHK-UHFFFAOYSA-N

1 2D Structure

MolPort-001-904-996

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(5-nitrotetrazol-2-yl)propan-2-one

2.1.2 InChI

InChI=1S/C4H5N5O3/c1-3(10)2-8-6-4(5-7-8)9(11)12/h2H2,1H3

2.1.3 InChI Key

RNOFFEQSFLGZHK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)CN1N=C(N=N1)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 131394-19-9

2. 1-(5-nitro-2h-tetrazol-2-yl)propan-2-one

3. 1-(5-nitro-2h-1,2,3,4-tetrazol-2-yl)propan-2-one

4. 1-(5-nitrotetrazol-2-yl)propan-2-one

5. 2-acetonyl-5-nitrotetrazole

6. 1-(5-nitro-1,2,3,4-tetraazol-2-yl)acetone

7. Dtxsid40361521

8. Zinc1084291

9. Mfcd00507832

10. Stk760073

11. Akos000558886

12. 1-(5-nitro-2h-tetrazol-2-yl)acetone

13. 2-(2-oxopropyl)-5-nitro-2h-tetrazole

14. Cs-0324560

15. Eu-0085349

16. Sr-01000523987

17. Sr-01000523987-1

2.3 Create Date

2005-07-10

3 Chemical and Physical Properties

Molecular Formula	C₄H₅N₅O₃
Molecular Weight	171.11 g/mol
XLogP3	0.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	171.03923904 g/mol
Monoisotopic Mass	171.03923904 g/mol
Topological Polar Surface Area	107 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	201
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