diethyl 2-methanimidoylpropanedioate

C8H13NO4 — CID 7318917

IUPACdiethyl 2-methanimidoylpropanedioate
SMILES[H]/N=C/C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C8H13NO4/c1-3-12-7(10)6(5-9)8(11)13-4-2/h5-6,9H,3-4H2,1-2H3/b9-5+
InChIKeyFSCFBCQHNDTJMR-WEVVVXLNSA-N
MW187.19 g/mol
LogP0.38
Rot. Bonds5

About diethyl 2-methanimidoylpropanedioate

diethyl 2-methanimidoylpropanedioate (PubChem CID 7318917) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is diethyl 2-methanimidoylpropanedioate.

Molecular Properties

Compound Namediethyl 2-methanimidoylpropanedioate
PubChem CID7318917
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Namediethyl 2-methanimidoylpropanedioate
SMILES[H]/N=C/C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C8H13NO4/c1-3-12-7(10)6(5-9)8(11)13-4-2/h5-6,9H,3-4H2,1-2H3/b9-5+
InChIKeyFSCFBCQHNDTJMR-WEVVVXLNSA-N
XLogP0.38
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 ≤ 50.38
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'}

Analyze diethyl 2-methanimidoylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methanimidoylpropanedioate?
The IUPAC name of diethyl 2-methanimidoylpropanedioate (CID 7318917) is diethyl 2-methanimidoylpropanedioate.
What is the SMILES notation for diethyl 2-methanimidoylpropanedioate?
The canonical SMILES for diethyl 2-methanimidoylpropanedioate is [H]/N=C/C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-methanimidoylpropanedioate?
The InChIKey is FSCFBCQHNDTJMR-WEVVVXLNSA-N. The full InChI is InChI=1S/C8H13NO4/c1-3-12-7(10)6(5-9)8(11)13-4-2/h5-6,9H,3-4H2,1-2H3/b9-5+.
What are the key properties of diethyl 2-methanimidoylpropanedioate?
diethyl 2-methanimidoylpropanedioate has a molecular weight of 187.19 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methanimidoylpropanedioate is sourced from PubChem (CID 7318917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).