Isopropyl 2-(3-Nitrobenzylidene)acetoacetate - CAS 39562-25-9
Catalog: |
BB024032 |
Product Name: |
Isopropyl 2-(3-Nitrobenzylidene)acetoacetate |
CAS: |
39562-25-9 |
Synonyms: |
(2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoic acid propan-2-yl ester; propan-2-yl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate |
IUPAC Name: | propan-2-yl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate |
Description: | Isopropyl 2-(3-Nitrobenzylidene)acetoacetate (CAS# 39562-25-9) is a useful research chemical. |
Molecular Weight: | 277.27 |
Molecular Formula: | C14H15NO5 |
Canonical SMILES: | CC(C)OC(=O)C(=CC1=CC(=CC=C1)[N+](=O)[O-])C(=O)C |
InChI: | InChI=1S/C14H15NO5/c1-9(2)20-14(17)13(10(3)16)8-11-5-4-6-12(7-11)15(18)19/h4-9H,1-3H3/b13-8+ |
InChI Key: | KSZOTXZFYCRWQK-MDWZMJQESA-N |
Boiling Point: | 404.9 °C at 760 mmHg |
Density: | 1.229 g/cm3 |
LogP: | 3.04200 |
Publication Number | Title | Priority Date |
CN-106380405-A | A method of synthesizing isopropyl 2-(3-nitrobenzylidene)acetoacetate | 20160824 |
CN-102491902-A | Preparation method of isopropyl 2-(3-nitrobenzylidene)acetoacetate | 20111130 |
JP-2012020970-A | {2-Amino-1,4-dihydro-6-methyl-4- (3-nitrophenyl) -3,5-pyridinedicarboxylic acid 3- (1-diphenylmethylazetidin-3-yl) ester 5-isopropyl ester } Manufacturing method | 20100715 |
JP-2011201790-A | {2-Amino-1,4-dihydro-6-methyl-4- (3-nitrophenyl) -3,5-pyridinedicarboxylic acid 3- (1-diphenylmethylazetidin-3-yl) ester 5-isopropyl ester } Manufacturing method | 20100324 |
JP-2011042602-A | Process for producing 2- (3-nitrobenzylidene) isopropyl acetoacetate | 20090820 |
Complexity: | 422 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 1 |
Exact Mass: | 277.09502258 |
Formal Charge: | 0 |
Heavy Atom Count: | 20 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 277.09502258 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 89.2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.6 |
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