diethyl (E)-2,3-dicyanobut-2-enedioate

C10H10N2O4 — CID 5324722

IUPACdiethyl (E)-2,3-dicyanobut-2-enedioate
SMILESCCOC(=O)/C(C#N)=C(\C#N)C(=O)OCC
InChIInChI=1S/C10H10N2O4/c1-3-15-9(13)7(5-11)8(6-12)10(14)16-4-2/h3-4H2,1-2H3/b8-7+
InChIKeyWOLPMKLWSJWZNO-BQYQJAHWSA-N
MW222.20 g/mol
LogP0.46
Rot. Bonds4

About diethyl (E)-2,3-dicyanobut-2-enedioate

diethyl (E)-2,3-dicyanobut-2-enedioate (PubChem CID 5324722) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is diethyl (E)-2,3-dicyanobut-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2,3-dicyanobut-2-enedioate
PubChem CID5324722
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Namediethyl (E)-2,3-dicyanobut-2-enedioate
SMILESCCOC(=O)/C(C#N)=C(\C#N)C(=O)OCC
InChIInChI=1S/C10H10N2O4/c1-3-15-9(13)7(5-11)8(6-12)10(14)16-4-2/h3-4H2,1-2H3/b8-7+
InChIKeyWOLPMKLWSJWZNO-BQYQJAHWSA-N
XLogP0.46
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2,3-dicyanobut-2-enedioate?
The IUPAC name of diethyl (E)-2,3-dicyanobut-2-enedioate (CID 5324722) is diethyl (E)-2,3-dicyanobut-2-enedioate.
What is the SMILES notation for diethyl (E)-2,3-dicyanobut-2-enedioate?
The canonical SMILES for diethyl (E)-2,3-dicyanobut-2-enedioate is CCOC(=O)/C(C#N)=C(\C#N)C(=O)OCC.
What is the InChIKey of diethyl (E)-2,3-dicyanobut-2-enedioate?
The InChIKey is WOLPMKLWSJWZNO-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-3-15-9(13)7(5-11)8(6-12)10(14)16-4-2/h3-4H2,1-2H3/b8-7+.
What are the key properties of diethyl (E)-2,3-dicyanobut-2-enedioate?
diethyl (E)-2,3-dicyanobut-2-enedioate has a molecular weight of 222.20 g/mol, XLogP of 0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2,3-dicyanobut-2-enedioate is sourced from PubChem (CID 5324722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).