diethyl 2-diazo-3-(dinitromethylidene)butanedioate

C9H10N4O8 — CID 71380132

IUPACdiethyl 2-diazo-3-(dinitromethylidene)butanedioate
SMILESCCOC(=O)C(=[N+]=[N-])C(C(=O)OCC)=C([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C9H10N4O8/c1-3-20-8(14)5(7(12(16)17)13(18)19)6(11-10)9(15)21-4-2/h3-4H2,1-2H3
InChIKeyUURUTDVNTMYZAT-UHFFFAOYSA-N
MW302.20 g/mol
LogP-0.45
Rot. Bonds7

About diethyl 2-diazo-3-(dinitromethylidene)butanedioate

diethyl 2-diazo-3-(dinitromethylidene)butanedioate (PubChem CID 71380132) has the molecular formula C9H10N4O8 and a molecular weight of 302.20 g/mol. Its IUPAC name is diethyl 2-diazo-3-(dinitromethylidene)butanedioate.

Molecular Properties

Compound Namediethyl 2-diazo-3-(dinitromethylidene)butanedioate
PubChem CID71380132
Molecular FormulaC9H10N4O8
Molecular Weight302.20 g/mol
Exact Mass302.05
IUPAC Namediethyl 2-diazo-3-(dinitromethylidene)butanedioate
SMILESCCOC(=O)C(=[N+]=[N-])C(C(=O)OCC)=C([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C9H10N4O8/c1-3-20-8(14)5(7(12(16)17)13(18)19)6(11-10)9(15)21-4-2/h3-4H2,1-2H3
InChIKeyUURUTDVNTMYZAT-UHFFFAOYSA-N
XLogP-0.45
TPSA175.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze diethyl 2-diazo-3-(dinitromethylidene)butanedioate 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-diazo-3-(dinitromethylidene)butanedioate?
The IUPAC name of diethyl 2-diazo-3-(dinitromethylidene)butanedioate (CID 71380132) is diethyl 2-diazo-3-(dinitromethylidene)butanedioate.
What is the SMILES notation for diethyl 2-diazo-3-(dinitromethylidene)butanedioate?
The canonical SMILES for diethyl 2-diazo-3-(dinitromethylidene)butanedioate is CCOC(=O)C(=[N+]=[N-])C(C(=O)OCC)=C([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of diethyl 2-diazo-3-(dinitromethylidene)butanedioate?
The InChIKey is UURUTDVNTMYZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O8/c1-3-20-8(14)5(7(12(16)17)13(18)19)6(11-10)9(15)21-4-2/h3-4H2,1-2H3.
What are the key properties of diethyl 2-diazo-3-(dinitromethylidene)butanedioate?
diethyl 2-diazo-3-(dinitromethylidene)butanedioate has a molecular weight of 302.20 g/mol, XLogP of -0.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-diazo-3-(dinitromethylidene)butanedioate is sourced from PubChem (CID 71380132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).