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CHEMISTRY
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Chemistry

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Also known as: 1800405-30-4, Kl1333, Kl-1333, Na2zol5ugm, 2-(1-methylethyl)-3h-naphth(1,2-d)imidazole-4,5-dione, 2-isopropyl-3h-naphtho(1,2-d)imidazole-4,5-dione

Molecular Formula

C₁₄H₁₂N₂O₂

Molecular Weight

240.26 g/mol

InChI Key

AJFWITSBVLLDCC-UHFFFAOYSA-N

FDA UNII

NA2ZOL5UGM

1 2D Structure

KL1333

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-dione

2.1.2 InChI

InChI=1S/C14H12N2O2/c1-7(2)14-15-10-8-5-3-4-6-9(8)12(17)13(18)11(10)16-14/h3-7H,1-2H3,(H,15,16)

2.1.3 InChI Key

AJFWITSBVLLDCC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)C1=NC2=C(N1)C(=O)C(=O)C3=CC=CC=C32

2.2 Other Identifiers

2.2.1 UNII

NA2ZOL5UGM

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1800405-30-4

2. Kl1333

3. Kl-1333

4. Na2zol5ugm

5. 2-(1-methylethyl)-3h-naphth(1,2-d)imidazole-4,5-dione

6. 2-isopropyl-3h-naphtho(1,2-d)imidazole-4,5-dione

7. 3h-naphth(1,2-d)imidazole-4,5-dione, 2-(1-methylethyl)-

8. Nqo1 Activator 1

9. Unii-na2zol5ugm

10. Chembl4594430

11. Schembl16878775

12. Bcp31080

13. Ex-a3108

14. Zb1590

15. Kl 1333;kl-1333

16. Hy-128895

17. Cs-0102150

18. 2-propan-2-yl-3h-benzo[e]benzimidazole-4,5-dione

2.4 Create Date

2015-07-20

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₂N₂O₂
Molecular Weight	240.26 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	240.089877630 g/mol
Monoisotopic Mass	240.089877630 g/mol
Topological Polar Surface Area	62.8 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	380
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