CAS 152628-01-8

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Chemistry

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Also known as: 152628-01-8, 4-butyrylamino-3-methyl-5-nitro benzoic acid methyl ester, Methyl 4-(butanoylamino)-3-methyl-5-nitrobenzoate, Benzoic acid, 3-methyl-5-nitro-4-[(1-oxobutyl)amino]-, methyl ester, Methyl 4-butyrylamino-3-methyl-5-nitrobenzoate, 4-butyrylamino-3-methyl-5-nitrobenzoic acid methyl ester

Molecular Formula

C₁₃H₁₆N₂O₅

Molecular Weight

280.28 g/mol

InChI Key

IGCBUUTXGYCQAI-UHFFFAOYSA-N

1 2D Structure

CAS 152628-01-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 4-(butanoylamino)-3-methyl-5-nitrobenzoate

2.1.2 InChI

InChI=1S/C13H16N2O5/c1-4-5-11(16)14-12-8(2)6-9(13(17)20-3)7-10(12)15(18)19/h6-7H,4-5H2,1-3H3,(H,14,16)

2.1.3 InChI Key

IGCBUUTXGYCQAI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCC(=O)NC1=C(C=C(C=C1C)C(=O)OC)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 152628-01-8

2. 4-butyrylamino-3-methyl-5-nitro Benzoic Acid Methyl Ester

3. Methyl 4-(butanoylamino)-3-methyl-5-nitrobenzoate

4. Benzoic Acid, 3-methyl-5-nitro-4-[(1-oxobutyl)amino]-, Methyl Ester

5. Methyl 4-butyrylamino-3-methyl-5-nitrobenzoate

6. 4-butyrylamino-3-methyl-5-nitrobenzoic Acid Methyl Ester

7. Methyl 4-butyramido-3-methyl-5-nitrobenzoate

8. Schembl159718

9. (s)-(+)-2-methylglutaricacid

10. 3-methyl-4-butyrylamido-5-nitro Benzoic Acid Methyl Ester

11. Dtxsid00430843

12. Bcp22448

13. Mfcd08062447

14. Zinc21298127

15. Akos015889748

16. Ac-6378

17. Am90295

18. As-18123

19. Db-002802

20. Ft-0658279

21. En300-312373

22. Methyl-4-(butyrylamino)-3-methyl-5-nitrobenzote

23. Methyl4-(butyrylamino)-3-methyl-5-nitrobenzoate

24. 4-butyrylamino-5-nitro-m-toluic Acid Methyl Ester

25. Methyl 4-butanamido-3-methyl-5-nitrobenzoate

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₆N₂O₅
Molecular Weight	280.28 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	101
Heavy Atom Count	20
Formal Charge	0
Complexity	379
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