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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

CAS 152628-01-8
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 Weight 280.28 g/mol
Molecular Formula C13H16N2O5
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area101
Heavy Atom Count20
Formal Charge0
Complexity379
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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