diethyl (E)-4-diazo-3-methylpent-2-enedioate

C10H14N2O4 — CID 102415877

IUPACdiethyl (E)-4-diazo-3-methylpent-2-enedioate
SMILESCCOC(=O)/C=C(\C)C(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C10H14N2O4/c1-4-15-8(13)6-7(3)9(12-11)10(14)16-5-2/h6H,4-5H2,1-3H3/b7-6+
InChIKeyGDURTOZDQQLHPP-VOTSOKGWSA-N
MW226.23 g/mol
LogP0.73
Rot. Bonds5

About diethyl (E)-4-diazo-3-methylpent-2-enedioate

diethyl (E)-4-diazo-3-methylpent-2-enedioate (PubChem CID 102415877) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is diethyl (E)-4-diazo-3-methylpent-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-4-diazo-3-methylpent-2-enedioate
PubChem CID102415877
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Namediethyl (E)-4-diazo-3-methylpent-2-enedioate
SMILESCCOC(=O)/C=C(\C)C(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C10H14N2O4/c1-4-15-8(13)6-7(3)9(12-11)10(14)16-5-2/h6H,4-5H2,1-3H3/b7-6+
InChIKeyGDURTOZDQQLHPP-VOTSOKGWSA-N
XLogP0.73
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.73
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 (E)-4-diazo-3-methylpent-2-enedioate?
The IUPAC name of diethyl (E)-4-diazo-3-methylpent-2-enedioate (CID 102415877) is diethyl (E)-4-diazo-3-methylpent-2-enedioate.
What is the SMILES notation for diethyl (E)-4-diazo-3-methylpent-2-enedioate?
The canonical SMILES for diethyl (E)-4-diazo-3-methylpent-2-enedioate is CCOC(=O)/C=C(\C)C(=[N+]=[N-])C(=O)OCC.
What is the InChIKey of diethyl (E)-4-diazo-3-methylpent-2-enedioate?
The InChIKey is GDURTOZDQQLHPP-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-4-15-8(13)6-7(3)9(12-11)10(14)16-5-2/h6H,4-5H2,1-3H3/b7-6+.
What are the key properties of diethyl (E)-4-diazo-3-methylpent-2-enedioate?
diethyl (E)-4-diazo-3-methylpent-2-enedioate has a molecular weight of 226.23 g/mol, XLogP of 0.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-4-diazo-3-methylpent-2-enedioate is sourced from PubChem (CID 102415877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).