diethyl 2-iminobutanedioate

C8H13NO4 — CID 18977200

IUPACdiethyl 2-iminobutanedioate
SMILES[H]/N=C(\CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C8H13NO4/c1-3-12-7(10)5-6(9)8(11)13-4-2/h9H,3-5H2,1-2H3/b9-6+
InChIKeyIASLVYCHKIMROY-RMKNXTFCSA-N
MW187.19 g/mol
LogP0.52
Rot. Bonds5

About diethyl 2-iminobutanedioate

diethyl 2-iminobutanedioate (PubChem CID 18977200) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is diethyl 2-iminobutanedioate.

Molecular Properties

Compound Namediethyl 2-iminobutanedioate
PubChem CID18977200
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Namediethyl 2-iminobutanedioate
SMILES[H]/N=C(\CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C8H13NO4/c1-3-12-7(10)5-6(9)8(11)13-4-2/h9H,3-5H2,1-2H3/b9-6+
InChIKeyIASLVYCHKIMROY-RMKNXTFCSA-N
XLogP0.52
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-iminobutanedioate?
The IUPAC name of diethyl 2-iminobutanedioate (CID 18977200) is diethyl 2-iminobutanedioate.
What is the SMILES notation for diethyl 2-iminobutanedioate?
The canonical SMILES for diethyl 2-iminobutanedioate is [H]/N=C(\CC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-iminobutanedioate?
The InChIKey is IASLVYCHKIMROY-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H13NO4/c1-3-12-7(10)5-6(9)8(11)13-4-2/h9H,3-5H2,1-2H3/b9-6+.
What are the key properties of diethyl 2-iminobutanedioate?
diethyl 2-iminobutanedioate has a molecular weight of 187.19 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-iminobutanedioate is sourced from PubChem (CID 18977200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).