diethyl (Z)-4-diazopent-2-enedioate

C9H12N2O4 — CID 102321086

IUPACdiethyl (Z)-4-diazopent-2-enedioate
SMILESCCOC(=O)/C=C\C(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C9H12N2O4/c1-3-14-8(12)6-5-7(11-10)9(13)15-4-2/h5-6H,3-4H2,1-2H3/b6-5-
InChIKeyREDALYMKXPUFIR-WAYWQWQTSA-N
MW212.21 g/mol
LogP0.34
Rot. Bonds5

About diethyl (Z)-4-diazopent-2-enedioate

diethyl (Z)-4-diazopent-2-enedioate (PubChem CID 102321086) has the molecular formula C9H12N2O4 and a molecular weight of 212.21 g/mol. Its IUPAC name is diethyl (Z)-4-diazopent-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-4-diazopent-2-enedioate
PubChem CID102321086
Molecular FormulaC9H12N2O4
Molecular Weight212.21 g/mol
Exact Mass212.08
IUPAC Namediethyl (Z)-4-diazopent-2-enedioate
SMILESCCOC(=O)/C=C\C(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C9H12N2O4/c1-3-14-8(12)6-5-7(11-10)9(13)15-4-2/h5-6H,3-4H2,1-2H3/b6-5-
InChIKeyREDALYMKXPUFIR-WAYWQWQTSA-N
XLogP0.34
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.34
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': 'Michael_acceptor_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 (Z)-4-diazopent-2-enedioate?
The IUPAC name of diethyl (Z)-4-diazopent-2-enedioate (CID 102321086) is diethyl (Z)-4-diazopent-2-enedioate.
What is the SMILES notation for diethyl (Z)-4-diazopent-2-enedioate?
The canonical SMILES for diethyl (Z)-4-diazopent-2-enedioate is CCOC(=O)/C=C\C(=[N+]=[N-])C(=O)OCC.
What is the InChIKey of diethyl (Z)-4-diazopent-2-enedioate?
The InChIKey is REDALYMKXPUFIR-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-3-14-8(12)6-5-7(11-10)9(13)15-4-2/h5-6H,3-4H2,1-2H3/b6-5-.
What are the key properties of diethyl (Z)-4-diazopent-2-enedioate?
diethyl (Z)-4-diazopent-2-enedioate has a molecular weight of 212.21 g/mol, XLogP of 0.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-4-diazopent-2-enedioate is sourced from PubChem (CID 102321086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).