bis[2-(methylamino)-2-oxoethyl] (E)-but-2-enedioate

C10H14N2O6 — CID 9010731

IUPACbis[2-(methylamino)-2-oxoethyl] (E)-but-2-enedioate
SMILESCNC(=O)COC(=O)/C=C/C(=O)OCC(=O)NC
InChIInChI=1S/C10H14N2O6/c1-11-7(13)5-17-9(15)3-4-10(16)18-6-8(14)12-2/h3-4H,5-6H2,1-2H3,(H,11,13)(H,12,14)/b4-3+
InChIKeyQPTIYJGALIEEJE-ONEGZZNKSA-N
MW258.23 g/mol
LogP-1.88
Rot. Bonds6

About bis[2-(methylamino)-2-oxoethyl] (E)-but-2-enedioate

bis[2-(methylamino)-2-oxoethyl] (E)-but-2-enedioate (PubChem CID 9010731) has the molecular formula C10H14N2O6 and a molecular weight of 258.23 g/mol. Its IUPAC name is bis[2-(methylamino)-2-oxoethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[2-(methylamino)-2-oxoethyl] (E)-but-2-enedioate
PubChem CID9010731
Molecular FormulaC10H14N2O6
Molecular Weight258.23 g/mol
Exact Mass258.09
IUPAC Namebis[2-(methylamino)-2-oxoethyl] (E)-but-2-enedioate
SMILESCNC(=O)COC(=O)/C=C/C(=O)OCC(=O)NC
InChIInChI=1S/C10H14N2O6/c1-11-7(13)5-17-9(15)3-4-10(16)18-6-8(14)12-2/h3-4H,5-6H2,1-2H3,(H,11,13)(H,12,14)/b4-3+
InChIKeyQPTIYJGALIEEJE-ONEGZZNKSA-N
XLogP-1.88
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 5-1.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2-(methylamino)-2-oxoethyl] (E)-but-2-enedioate?
The IUPAC name of bis[2-(methylamino)-2-oxoethyl] (E)-but-2-enedioate (CID 9010731) is bis[2-(methylamino)-2-oxoethyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[2-(methylamino)-2-oxoethyl] (E)-but-2-enedioate?
The canonical SMILES for bis[2-(methylamino)-2-oxoethyl] (E)-but-2-enedioate is CNC(=O)COC(=O)/C=C/C(=O)OCC(=O)NC.
What is the InChIKey of bis[2-(methylamino)-2-oxoethyl] (E)-but-2-enedioate?
The InChIKey is QPTIYJGALIEEJE-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H14N2O6/c1-11-7(13)5-17-9(15)3-4-10(16)18-6-8(14)12-2/h3-4H,5-6H2,1-2H3,(H,11,13)(H,12,14)/b4-3+.
What are the key properties of bis[2-(methylamino)-2-oxoethyl] (E)-but-2-enedioate?
bis[2-(methylamino)-2-oxoethyl] (E)-but-2-enedioate has a molecular weight of 258.23 g/mol, XLogP of -1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(methylamino)-2-oxoethyl] (E)-but-2-enedioate is sourced from PubChem (CID 9010731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).