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CAS 82551-63-1

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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 Formula	C₁₁H₉N₃O₅
Molecular Weight	263.21 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	263.05422040 g/mol
Monoisotopic Mass	263.05422040 g/mol
Topological Polar Surface Area	91.2 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	428
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	1

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