dimethyl 2-iminobutanedioate

C6H9NO4 — CID 51613809

IUPACdimethyl 2-iminobutanedioate
SMILES[H]/N=C(\CC(=O)OC)C(=O)OC
InChIInChI=1S/C6H9NO4/c1-10-5(8)3-4(7)6(9)11-2/h7H,3H2,1-2H3/b7-4+
InChIKeyWYNNHRLBLIZWSW-QPJJXVBHSA-N
MW159.14 g/mol
LogP-0.26
Rot. Bonds3

About dimethyl 2-iminobutanedioate

dimethyl 2-iminobutanedioate (PubChem CID 51613809) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is dimethyl 2-iminobutanedioate.

Molecular Properties

Compound Namedimethyl 2-iminobutanedioate
PubChem CID51613809
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Namedimethyl 2-iminobutanedioate
SMILES[H]/N=C(\CC(=O)OC)C(=O)OC
InChIInChI=1S/C6H9NO4/c1-10-5(8)3-4(7)6(9)11-2/h7H,3H2,1-2H3/b7-4+
InChIKeyWYNNHRLBLIZWSW-QPJJXVBHSA-N
XLogP-0.26
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-0.26
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 dimethyl 2-iminobutanedioate?
The IUPAC name of dimethyl 2-iminobutanedioate (CID 51613809) is dimethyl 2-iminobutanedioate.
What is the SMILES notation for dimethyl 2-iminobutanedioate?
The canonical SMILES for dimethyl 2-iminobutanedioate is [H]/N=C(\CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-iminobutanedioate?
The InChIKey is WYNNHRLBLIZWSW-QPJJXVBHSA-N. The full InChI is InChI=1S/C6H9NO4/c1-10-5(8)3-4(7)6(9)11-2/h7H,3H2,1-2H3/b7-4+.
What are the key properties of dimethyl 2-iminobutanedioate?
dimethyl 2-iminobutanedioate has a molecular weight of 159.14 g/mol, XLogP of -0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-iminobutanedioate is sourced from PubChem (CID 51613809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).