diethyl 2-isocyanopropanedioate

C8H11NO4 — CID 12006964

IUPACdiethyl 2-isocyanopropanedioate
SMILES[C-]#[N+]C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C8H11NO4/c1-4-12-7(10)6(9-3)8(11)13-5-2/h6H,4-5H2,1-2H3
InChIKeyIKKVOSYUTLCZIV-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.40
Rot. Bonds4

About diethyl 2-isocyanopropanedioate

diethyl 2-isocyanopropanedioate (PubChem CID 12006964) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is diethyl 2-isocyanopropanedioate.

Molecular Properties

Compound Namediethyl 2-isocyanopropanedioate
PubChem CID12006964
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Namediethyl 2-isocyanopropanedioate
SMILES[C-]#[N+]C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C8H11NO4/c1-4-12-7(10)6(9-3)8(11)13-5-2/h6H,4-5H2,1-2H3
InChIKeyIKKVOSYUTLCZIV-UHFFFAOYSA-N
XLogP0.40
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-isocyanopropanedioate?
The IUPAC name of diethyl 2-isocyanopropanedioate (CID 12006964) is diethyl 2-isocyanopropanedioate.
What is the SMILES notation for diethyl 2-isocyanopropanedioate?
The canonical SMILES for diethyl 2-isocyanopropanedioate is [C-]#[N+]C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-isocyanopropanedioate?
The InChIKey is IKKVOSYUTLCZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-4-12-7(10)6(9-3)8(11)13-5-2/h6H,4-5H2,1-2H3.
What are the key properties of diethyl 2-isocyanopropanedioate?
diethyl 2-isocyanopropanedioate has a molecular weight of 185.18 g/mol, XLogP of 0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-isocyanopropanedioate is sourced from PubChem (CID 12006964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).