diethyl 2-[(Z)-2-cyanoethenoxy]propanedioate

C10H13NO5 — CID 58308077

IUPACdiethyl 2-[(Z)-2-cyanoethenoxy]propanedioate
SMILESCCOC(=O)C(O/C=C\C#N)C(=O)OCC
InChIInChI=1S/C10H13NO5/c1-3-14-9(12)8(10(13)15-4-2)16-7-5-6-11/h5,7-8H,3-4H2,1-2H3/b7-5-
InChIKeyXGZIIRFRPPTIJU-ALCCZGGFSA-N
MW227.22 g/mol
LogP0.54
Rot. Bonds6

About diethyl 2-[(Z)-2-cyanoethenoxy]propanedioate

diethyl 2-[(Z)-2-cyanoethenoxy]propanedioate (PubChem CID 58308077) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is diethyl 2-[(Z)-2-cyanoethenoxy]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(Z)-2-cyanoethenoxy]propanedioate
PubChem CID58308077
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Namediethyl 2-[(Z)-2-cyanoethenoxy]propanedioate
SMILESCCOC(=O)C(O/C=C\C#N)C(=O)OCC
InChIInChI=1S/C10H13NO5/c1-3-14-9(12)8(10(13)15-4-2)16-7-5-6-11/h5,7-8H,3-4H2,1-2H3/b7-5-
InChIKeyXGZIIRFRPPTIJU-ALCCZGGFSA-N
XLogP0.54
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(2-ethoxy-2-oxoethyl) 3-cyanoprop-2-enoate
CID 118412624
ethyl 5-cyano-3-methylpenta-2,4-dienoate
CID 173426416
ethyl (E)-5-cyanopent-4-enoate
CID 14041139
potassium 2-cyano-3-ethoxy-3-oxopropan-1-olate
CID 21019425
[(1S)-1-cyano-2-ethoxy-2-oxoethyl]azanium
CID 6955332
diethyl 2,4-dicyanopentanedioate
CID 15932776
ethyl (2Z)-5-cyano-2-(hydroxymethylidene)-3-oxopent-4-enoate
CID 58713915
ethyl (2S)-2-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxypropanoate
CID 11218228
ethyl (E)-3-cyanobut-2-enoate
CID 5355913
2,3-dicyano-4-ethoxy-4-oxobutanoic acid
CID 90947432
1-O-ethyl 3-O-methyl (2S)-2-methoxypropanedioate
CID 97304780
diethyl 2-(fluoromethoxy)propanedioate
CID 71623533

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(Z)-2-cyanoethenoxy]propanedioate?
The IUPAC name of diethyl 2-[(Z)-2-cyanoethenoxy]propanedioate (CID 58308077) is diethyl 2-[(Z)-2-cyanoethenoxy]propanedioate.
What is the SMILES notation for diethyl 2-[(Z)-2-cyanoethenoxy]propanedioate?
The canonical SMILES for diethyl 2-[(Z)-2-cyanoethenoxy]propanedioate is CCOC(=O)C(O/C=C\C#N)C(=O)OCC.
What is the InChIKey of diethyl 2-[(Z)-2-cyanoethenoxy]propanedioate?
The InChIKey is XGZIIRFRPPTIJU-ALCCZGGFSA-N. The full InChI is InChI=1S/C10H13NO5/c1-3-14-9(12)8(10(13)15-4-2)16-7-5-6-11/h5,7-8H,3-4H2,1-2H3/b7-5-.
What are the key properties of diethyl 2-[(Z)-2-cyanoethenoxy]propanedioate?
diethyl 2-[(Z)-2-cyanoethenoxy]propanedioate has a molecular weight of 227.22 g/mol, XLogP of 0.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(Z)-2-cyanoethenoxy]propanedioate is sourced from PubChem (CID 58308077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).