Ethyl 4-cyanoacetoacetate

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CAS Number

1715-68-0

Synonyms

Ethyl 4-cyano-3-oxobutanoate

MDL Number

MFCD07783017

Purity

=95%

Smiles

CCOC(=O)CC(=O)CC#N

Chemical Information

Ethyl 4-cyano-3-oxobutanoate

CAS Number	1715-68-0
PubChem CID	9812830
IUPAC Name	ethyl 4-cyano-3-oxobutanoate
Molecular Formula	C7H9NO3
Molecular Weight	155.15
XLogP	0.1
Topological Polar Surface Area	67.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	11
Formal Charge	0
Complexity	201

SMILES

CCOC(=O)CC(=O)CC#N

InChI

InChI=1S/C7H9NO3/c1-2-11-7(10)5-6(9)3-4-8/h2-3,5H2,1H3

InChIKey

DJOJFYVMGCYKJV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1715-68-0

CID: 9812830

Formula: C7H9NO3

MW: 155.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	155.15
XLogP3	0.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	155.058243149
Monoisotopic Mass	155.058243149
Topological Polar Surface Area	67.2 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	201
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
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