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Also known as: 82551-63-1, 4-nitrobenzyl 2-diazo-3-oxobutanoate, (4-nitrophenyl)methyl 2-diazo-3-oxobutanoate, Butanoic acid, 2-diazo-3-oxo-, (4-nitrophenyl)methyl ester, 4-nitrobenzyl 2-diazo-3-oxo-butanoate, Schembl2940773
Molecular Formula
C11H9N3O5
Molecular Weight
263.21  g/mol
InChI Key
HEKGSEIAAGMGPL-UHFFFAOYSA-N

CAS 82551-63-1
1 2D Structure

CAS 82551-63-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(4-nitrophenyl)methyl 2-diazo-3-oxobutanoate
2.1.2 InChI
InChI=1S/C11H9N3O5/c1-7(15)10(13-12)11(16)19-6-8-2-4-9(5-3-8)14(17)18/h2-5H,6H2,1H3
2.1.3 InChI Key
HEKGSEIAAGMGPL-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(=O)C(=[N+]=[N-])C(=O)OCC1=CC=C(C=C1)[N+](=O)[O-]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 82551-63-1

2. 4-nitrobenzyl 2-diazo-3-oxobutanoate

3. (4-nitrophenyl)methyl 2-diazo-3-oxobutanoate

4. Butanoic Acid, 2-diazo-3-oxo-, (4-nitrophenyl)methyl Ester

5. 4-nitrobenzyl 2-diazo-3-oxo-butanoate

6. Schembl2940773

7. P-nitrobenzyl Alpha-diazoacetoacetate

8. Mfcd11977231

9. Zinc38339230

10. Akos015833332

11. Ac-5315

12. As-75473

13. Db-028983

14. 2-diazo-acetoacetic Acid P-nitrobenzyl Ester

15. F16802

16. A840369

17. Q-101438

2.3 Create Date
2011-12-04
3 Chemical and Physical Properties
Molecular Weight 263.21 g/mol
Molecular Formula C11H9N3O5
XLogP31.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass263.05422040 g/mol
Monoisotopic Mass263.05422040 g/mol
Topological Polar Surface Area91.2 Ų
Heavy Atom Count19
Formal Charge0
Complexity428
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently Bonded Unit Count1

BUILDING BLOCK

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