Basic information
- Name:
Butanoic acid,2-diazo-3-oxo-, (4-nitrophenyl)methyl ester
- Superlist Name:
- 4-Nitrobenzyl 2-diazoacetoacetate
- CAS No.:
82551-63-1
- Molecular Structure:
- Formula:
- C11H9N3O5
- Molecular Weight:
- 263.21
- Synonyms:
- p-Nitrobenzyl a-diazoacetoacetate;p-Nitrobenzyl 2-diazoacetoacetate;
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Specification
The 4-Nitrobenzyl 2-diazoacetoacetate, with CAS registry number 82551-63-1, belongs to the following product category: Pharmaceutical Intermediates. It has the systematic name of 4-nitrobenzyl 2-diazo-3-oxobutanoate. And the chemical formula of this chemical is C11H9N3O5.
Physical properties of 4-Nitrobenzyl 2-diazoacetoacetate: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 20.82; (5)ACD/KOC (pH 7.4): 20.82; (6)#H bond acceptors: 8; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 7; (9)Polar Surface Area: 120.5 Å2.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)C(=[N+]=[N-])\C(=O)OCc1ccc(cc1)N(=O)=O
(2)InChI: InChI=1/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
(3)InChIKey: HEKGSEIAAGMGPL-UHFFFAOYAM
(4)Std. 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
(5)Std. InChIKey: HEKGSEIAAGMGPL-UHFFFAOYSA-N
