diethyl 2,3-dicyanobut-2-enedioate

C10H10N2O4 — CID 3015750

IUPACdiethyl 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
InChIKeyWOLPMKLWSJWZNO-UHFFFAOYSA-N
MW222.20 g/mol
LogP0.46
Rot. Bonds4

About diethyl 2,3-dicyanobut-2-enedioate

diethyl 2,3-dicyanobut-2-enedioate (PubChem CID 3015750) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is diethyl 2,3-dicyanobut-2-enedioate.

Molecular Properties

Compound Namediethyl 2,3-dicyanobut-2-enedioate
PubChem CID3015750
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Namediethyl 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
InChIKeyWOLPMKLWSJWZNO-UHFFFAOYSA-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'}

Analyze diethyl 2,3-dicyanobut-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2,3-dicyanobut-2-enedioate?
The IUPAC name of diethyl 2,3-dicyanobut-2-enedioate (CID 3015750) is diethyl 2,3-dicyanobut-2-enedioate.
What is the SMILES notation for diethyl 2,3-dicyanobut-2-enedioate?
The canonical SMILES for diethyl 2,3-dicyanobut-2-enedioate is CCOC(=O)C(C#N)=C(C#N)C(=O)OCC.
What is the InChIKey of diethyl 2,3-dicyanobut-2-enedioate?
The InChIKey is WOLPMKLWSJWZNO-UHFFFAOYSA-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.
What are the key properties of diethyl 2,3-dicyanobut-2-enedioate?
diethyl 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 2,3-dicyanobut-2-enedioate is sourced from PubChem (CID 3015750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).