Lercanidipine Impurity 61

CAT: 1299-RM-L050361-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-L050361-01Size:10 mg

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CAS Number

39562-16-8

Synonyms

Ethyl 2- (3-nitrobenzylidene) -3-oxobutanoate

Molecular Formula

C13H13NO5

Molecular Weight

263.25

Target Alternative Name

Lercanidipine

Product Name Synonym

Ethyl 2- (3-nitrobenzylidene) -3-oxobutanoate

Chemical Information

Ethyl 2-(3-nitrobenzylidene)acetoacetate

See also: Ethyl (Z) 2-(3-nitrobenzyliden)acetoacetate (annotation moved to) ... View More ...

CAS Number	39562-16-8
PubChem CID	768581
IUPAC Name	ethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
Molecular Formula	C13H13NO5
Molecular Weight	263.25
XLogP	2.2
Topological Polar Surface Area	89.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	19
Formal Charge	0
Complexity	396

SMILES

CCOC(=O)/C(=C/C1=CC(=CC=C1)[N+](=O)[O-])/C(=O)C

InChI

InChI=1S/C13H13NO5/c1-3-19-13(16)12(9(2)15)8-10-5-4-6-11(7-10)14(17)18/h4-8H,3H2,1-2H3/b12-8+

InChIKey

YOPMSDPIOQUWFE-XYOKQWHBSA-N

Chemical Structure

2D Structure

CAS: 39562-16-8

CID: 768581

Formula: C13H13NO5

MW: 263.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	263.25
XLogP3	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	263.07937252
Monoisotopic Mass	263.07937252
Topological Polar Surface Area	89.2 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	396
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes