diethyl 2-diazobutanedioate

C8H12N2O4 — CID 54378761

IUPACdiethyl 2-diazobutanedioate
SMILESCCOC(=O)CC(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C8H12N2O4/c1-3-13-7(11)5-6(10-9)8(12)14-4-2/h3-5H2,1-2H3
InChIKeyUYKXQMZHKBUFJC-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.17
Rot. Bonds5

About diethyl 2-diazobutanedioate

diethyl 2-diazobutanedioate (PubChem CID 54378761) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is diethyl 2-diazobutanedioate.

Molecular Properties

Compound Namediethyl 2-diazobutanedioate
PubChem CID54378761
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Namediethyl 2-diazobutanedioate
SMILESCCOC(=O)CC(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C8H12N2O4/c1-3-13-7(11)5-6(10-9)8(12)14-4-2/h3-5H2,1-2H3
InChIKeyUYKXQMZHKBUFJC-UHFFFAOYSA-N
XLogP0.17
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-diazobutanedioate?
The IUPAC name of diethyl 2-diazobutanedioate (CID 54378761) is diethyl 2-diazobutanedioate.
What is the SMILES notation for diethyl 2-diazobutanedioate?
The canonical SMILES for diethyl 2-diazobutanedioate is CCOC(=O)CC(=[N+]=[N-])C(=O)OCC.
What is the InChIKey of diethyl 2-diazobutanedioate?
The InChIKey is UYKXQMZHKBUFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-3-13-7(11)5-6(10-9)8(12)14-4-2/h3-5H2,1-2H3.
What are the key properties of diethyl 2-diazobutanedioate?
diethyl 2-diazobutanedioate has a molecular weight of 200.19 g/mol, XLogP of 0.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-diazobutanedioate is sourced from PubChem (CID 54378761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).