diethyl 2-isocyanobut-2-enedioate

C9H11NO4 — CID 59075433

IUPACdiethyl 2-isocyanobut-2-enedioate
SMILES[C-]#[N+]C(=CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C9H11NO4/c1-4-13-8(11)6-7(10-3)9(12)14-5-2/h6H,4-5H2,1-2H3
InChIKeyIEUAWWCJRDVAFI-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.92
Rot. Bonds4

About diethyl 2-isocyanobut-2-enedioate

diethyl 2-isocyanobut-2-enedioate (PubChem CID 59075433) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is diethyl 2-isocyanobut-2-enedioate.

Molecular Properties

Compound Namediethyl 2-isocyanobut-2-enedioate
PubChem CID59075433
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Namediethyl 2-isocyanobut-2-enedioate
SMILES[C-]#[N+]C(=CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C9H11NO4/c1-4-13-8(11)6-7(10-3)9(12)14-5-2/h6H,4-5H2,1-2H3
InChIKeyIEUAWWCJRDVAFI-UHFFFAOYSA-N
XLogP0.92
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 2-isocyanobut-2-enedioate?
The IUPAC name of diethyl 2-isocyanobut-2-enedioate (CID 59075433) is diethyl 2-isocyanobut-2-enedioate.
What is the SMILES notation for diethyl 2-isocyanobut-2-enedioate?
The canonical SMILES for diethyl 2-isocyanobut-2-enedioate is [C-]#[N+]C(=CC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-isocyanobut-2-enedioate?
The InChIKey is IEUAWWCJRDVAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-4-13-8(11)6-7(10-3)9(12)14-5-2/h6H,4-5H2,1-2H3.
What are the key properties of diethyl 2-isocyanobut-2-enedioate?
diethyl 2-isocyanobut-2-enedioate has a molecular weight of 197.19 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-isocyanobut-2-enedioate is sourced from PubChem (CID 59075433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).