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CAS 58068-80-7

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CHEMISTRY

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Chemistry

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Also known as: 58068-80-7, 1-octanoylbenzotriazole, 1-(benzotriazol-1-yl)octan-1-one, N-octanoyl benzotriazole, 1-octanoyl benzotriazole, 1-octanoyl-1h-benzotriazole

Molecular Formula

C₁₄H₁₉N₃O

Molecular Weight

245.32 g/mol

InChI Key

QIYQQEDMCSJOAC-UHFFFAOYSA-N

CAS 58068-80-7

1 2D Structure

CAS 58068-80-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(benzotriazol-1-yl)octan-1-one

2.1.2 InChI

InChI=1S/C14H19N3O/c1-2-3-4-5-6-11-14(18)17-13-10-8-7-9-12(13)15-16-17/h7-10H,2-6,11H2,1H3

2.1.3 InChI Key

QIYQQEDMCSJOAC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCCC(=O)N1C2=CC=CC=C2N=N1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 58068-80-7

2. 1-octanoylbenzotriazole

3. 1-(benzotriazol-1-yl)octan-1-one

4. N-octanoyl Benzotriazole

5. 1-octanoyl Benzotriazole

6. 1-octanoyl-1h-benzotriazole

7. Schembl534984

8. Dtxsid70389273

9. Zinc3065201

10. Mfcd00690106

11. Akos000741911

12. Ds-4234

13. 1-(1h-benzotriazol-1-yl)octan-1-one

14. Cs-0152292

15. Ft-0608180

16. F11447

17. A869532

2.3 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₉N₃O
Molecular Weight	245.32 g/mol
XLogP3	4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	245.152812238 g/mol
Monoisotopic Mass	245.152812238 g/mol
Topological Polar Surface Area	47.8 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	270
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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