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CAS 84501-67-7

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CHEMISTRY

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Chemistry

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Also known as: 84501-67-7, 1-(2-bromoethyl)-4-ethyltetrazol-5-one, 1-(2-bromoethyl)-4-ethyl-tetrazol-5-one, Einecs 282-986-4, Schembl3256713, Dtxsid70233500

Molecular Formula

C₅H₉BrN₄O

Molecular Weight

221.06 g/mol

InChI Key

KQKSCWCKLKLXJS-UHFFFAOYSA-N

CAS 84501-67-7

1 2D Structure

CAS 84501-67-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(2-bromoethyl)-4-ethyltetrazol-5-one

2.1.2 InChI

InChI=1S/C5H9BrN4O/c1-2-9-5(11)10(4-3-6)8-7-9/h2-4H2,1H3

2.1.3 InChI Key

KQKSCWCKLKLXJS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCN1C(=O)N(N=N1)CCBr

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 84501-67-7

2. 1-(2-bromoethyl)-4-ethyltetrazol-5-one

3. 1-(2-bromoethyl)-4-ethyl-tetrazol-5-one

4. Einecs 282-986-4

5. Schembl3256713

6. Dtxsid70233500

7. Mfcd16251259

8. Zinc33607906

9. Akos030239676

10. Cs-0363410

11. Ft-0663728

12. A936589

13. 1-(2-bromoethyl)-4-ethyl-1,4-dihydro -5h-tetrazol-5-one

14. 1-(2-bromoethyl)-4-ethyl-4,5-dihydro-1h-1,2,3,4-tetrazol-5-one

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₅H₉BrN₄O
Molecular Weight	221.06 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	219.99597 g/mol
Monoisotopic Mass	219.99597 g/mol
Topological Polar Surface Area	48.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	183
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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