diethyl (E)-4-diazo-3-(trifluoromethyl)pent-2-enedioate

C10H11F3N2O4 — CID 135432205

IUPACdiethyl (E)-4-diazo-3-(trifluoromethyl)pent-2-enedioate
SMILESCCOC(=O)/C=C(\C(=[N+]=[N-])C(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H11F3N2O4/c1-3-18-7(16)5-6(10(11,12)13)8(15-14)9(17)19-4-2/h5H,3-4H2,1-2H3/b6-5+
InChIKeySYTWWEDFEYFANR-AATRIKPKSA-N
MW280.20 g/mol
LogP1.27
Rot. Bonds5

About diethyl (E)-4-diazo-3-(trifluoromethyl)pent-2-enedioate

diethyl (E)-4-diazo-3-(trifluoromethyl)pent-2-enedioate (PubChem CID 135432205) has the molecular formula C10H11F3N2O4 and a molecular weight of 280.20 g/mol. Its IUPAC name is diethyl (E)-4-diazo-3-(trifluoromethyl)pent-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-4-diazo-3-(trifluoromethyl)pent-2-enedioate
PubChem CID135432205
Molecular FormulaC10H11F3N2O4
Molecular Weight280.20 g/mol
Exact Mass280.07
IUPAC Namediethyl (E)-4-diazo-3-(trifluoromethyl)pent-2-enedioate
SMILESCCOC(=O)/C=C(\C(=[N+]=[N-])C(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H11F3N2O4/c1-3-18-7(16)5-6(10(11,12)13)8(15-14)9(17)19-4-2/h5H,3-4H2,1-2H3/b6-5+
InChIKeySYTWWEDFEYFANR-AATRIKPKSA-N
XLogP1.27
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.20
LogP ≤ 51.27
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-(trifluoromethyl)pent-2-enedioate?
The IUPAC name of diethyl (E)-4-diazo-3-(trifluoromethyl)pent-2-enedioate (CID 135432205) is diethyl (E)-4-diazo-3-(trifluoromethyl)pent-2-enedioate.
What is the SMILES notation for diethyl (E)-4-diazo-3-(trifluoromethyl)pent-2-enedioate?
The canonical SMILES for diethyl (E)-4-diazo-3-(trifluoromethyl)pent-2-enedioate is CCOC(=O)/C=C(\C(=[N+]=[N-])C(=O)OCC)C(F)(F)F.
What is the InChIKey of diethyl (E)-4-diazo-3-(trifluoromethyl)pent-2-enedioate?
The InChIKey is SYTWWEDFEYFANR-AATRIKPKSA-N. The full InChI is InChI=1S/C10H11F3N2O4/c1-3-18-7(16)5-6(10(11,12)13)8(15-14)9(17)19-4-2/h5H,3-4H2,1-2H3/b6-5+.
What are the key properties of diethyl (E)-4-diazo-3-(trifluoromethyl)pent-2-enedioate?
diethyl (E)-4-diazo-3-(trifluoromethyl)pent-2-enedioate has a molecular weight of 280.20 g/mol, XLogP of 1.27, 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-(trifluoromethyl)pent-2-enedioate is sourced from PubChem (CID 135432205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).