diethyl 2-diazopropanedioate

C7H10N2O4 — CID 3296813

IUPACdiethyl 2-diazopropanedioate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C7H10N2O4/c1-3-12-6(10)5(9-8)7(11)13-4-2/h3-4H2,1-2H3
InChIKeyPSINDLUNOGABJV-UHFFFAOYSA-N
MW186.17 g/mol
LogP-0.22
Rot. Bonds4

About diethyl 2-diazopropanedioate

diethyl 2-diazopropanedioate (PubChem CID 3296813) has the molecular formula C7H10N2O4 and a molecular weight of 186.17 g/mol. Its IUPAC name is diethyl 2-diazopropanedioate.

Molecular Properties

Compound Namediethyl 2-diazopropanedioate
PubChem CID3296813
Molecular FormulaC7H10N2O4
Molecular Weight186.17 g/mol
Exact Mass186.06
IUPAC Namediethyl 2-diazopropanedioate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C7H10N2O4/c1-3-12-6(10)5(9-8)7(11)13-4-2/h3-4H2,1-2H3
InChIKeyPSINDLUNOGABJV-UHFFFAOYSA-N
XLogP-0.22
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze diethyl 2-diazopropanedioate 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-diazopropanedioate?
The IUPAC name of diethyl 2-diazopropanedioate (CID 3296813) is diethyl 2-diazopropanedioate.
What is the SMILES notation for diethyl 2-diazopropanedioate?
The canonical SMILES for diethyl 2-diazopropanedioate is CCOC(=O)C(=[N+]=[N-])C(=O)OCC.
What is the InChIKey of diethyl 2-diazopropanedioate?
The InChIKey is PSINDLUNOGABJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O4/c1-3-12-6(10)5(9-8)7(11)13-4-2/h3-4H2,1-2H3.
What are the key properties of diethyl 2-diazopropanedioate?
diethyl 2-diazopropanedioate has a molecular weight of 186.17 g/mol, XLogP of -0.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-diazopropanedioate is sourced from PubChem (CID 3296813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).