diethyl 2-[[(E)-2-isocyanoethenyl]amino]propanedioate

C10H14N2O4 — CID 59802011

IUPACdiethyl 2-[[(E)-2-isocyanoethenyl]amino]propanedioate
SMILES[C-]#[N+]/C=C/NC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C10H14N2O4/c1-4-15-9(13)8(10(14)16-5-2)12-7-6-11-3/h6-8,12H,4-5H2,1-2H3/b7-6+
InChIKeyXWFDGTNHZYYSBD-VOTSOKGWSA-N
MW226.23 g/mol
LogP0.46
Rot. Bonds6

About diethyl 2-[[(E)-2-isocyanoethenyl]amino]propanedioate

diethyl 2-[[(E)-2-isocyanoethenyl]amino]propanedioate (PubChem CID 59802011) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is diethyl 2-[[(E)-2-isocyanoethenyl]amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(E)-2-isocyanoethenyl]amino]propanedioate
PubChem CID59802011
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Namediethyl 2-[[(E)-2-isocyanoethenyl]amino]propanedioate
SMILES[C-]#[N+]/C=C/NC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C10H14N2O4/c1-4-15-9(13)8(10(14)16-5-2)12-7-6-11-3/h6-8,12H,4-5H2,1-2H3/b7-6+
InChIKeyXWFDGTNHZYYSBD-VOTSOKGWSA-N
XLogP0.46
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(E)-2-isocyanoethenyl]amino]propanedioate?
The IUPAC name of diethyl 2-[[(E)-2-isocyanoethenyl]amino]propanedioate (CID 59802011) is diethyl 2-[[(E)-2-isocyanoethenyl]amino]propanedioate.
What is the SMILES notation for diethyl 2-[[(E)-2-isocyanoethenyl]amino]propanedioate?
The canonical SMILES for diethyl 2-[[(E)-2-isocyanoethenyl]amino]propanedioate is [C-]#[N+]/C=C/NC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(E)-2-isocyanoethenyl]amino]propanedioate?
The InChIKey is XWFDGTNHZYYSBD-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-4-15-9(13)8(10(14)16-5-2)12-7-6-11-3/h6-8,12H,4-5H2,1-2H3/b7-6+.
What are the key properties of diethyl 2-[[(E)-2-isocyanoethenyl]amino]propanedioate?
diethyl 2-[[(E)-2-isocyanoethenyl]amino]propanedioate has a molecular weight of 226.23 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(E)-2-isocyanoethenyl]amino]propanedioate is sourced from PubChem (CID 59802011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).