dimethyl 2-(2-iminoethyl)propanedioate

C7H11NO4 — CID 177025778

IUPACdimethyl 2-(2-iminoethyl)propanedioate
SMILES[H]/N=C/CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C7H11NO4/c1-11-6(9)5(3-4-8)7(10)12-2/h4-5,8H,3H2,1-2H3/b8-4+
InChIKeyJOPYZKPNIPAPCI-XBXARRHUSA-N
MW173.17 g/mol
LogP-0.01
Rot. Bonds4

About dimethyl 2-(2-iminoethyl)propanedioate

dimethyl 2-(2-iminoethyl)propanedioate (PubChem CID 177025778) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is dimethyl 2-(2-iminoethyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-iminoethyl)propanedioate
PubChem CID177025778
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Namedimethyl 2-(2-iminoethyl)propanedioate
SMILES[H]/N=C/CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C7H11NO4/c1-11-6(9)5(3-4-8)7(10)12-2/h4-5,8H,3H2,1-2H3/b8-4+
InChIKeyJOPYZKPNIPAPCI-XBXARRHUSA-N
XLogP-0.01
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-iminoethyl)propanedioate?
The IUPAC name of dimethyl 2-(2-iminoethyl)propanedioate (CID 177025778) is dimethyl 2-(2-iminoethyl)propanedioate.
What is the SMILES notation for dimethyl 2-(2-iminoethyl)propanedioate?
The canonical SMILES for dimethyl 2-(2-iminoethyl)propanedioate is [H]/N=C/CC(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-iminoethyl)propanedioate?
The InChIKey is JOPYZKPNIPAPCI-XBXARRHUSA-N. The full InChI is InChI=1S/C7H11NO4/c1-11-6(9)5(3-4-8)7(10)12-2/h4-5,8H,3H2,1-2H3/b8-4+.
What are the key properties of dimethyl 2-(2-iminoethyl)propanedioate?
dimethyl 2-(2-iminoethyl)propanedioate has a molecular weight of 173.17 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-iminoethyl)propanedioate is sourced from PubChem (CID 177025778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).