(Z)-4-diazo-5-ethoxy-5-oxo-3-(trifluoromethyl)pent-2-enoic acid

C8H7F3N2O4 — CID 175292437

IUPAC(Z)-4-diazo-5-ethoxy-5-oxo-3-(trifluoromethyl)pent-2-enoic acid
SMILESCCOC(=O)C(=[N+]=[N-])/C(=C/C(=O)O)C(F)(F)F
InChIInChI=1S/C8H7F3N2O4/c1-2-17-7(16)6(13-12)4(3-5(14)15)8(9,10)11/h3H,2H2,1H3,(H,14,15)/b4-3-
InChIKeyHIJNTQHNKUWTBJ-ARJAWSKDSA-N
MW252.15 g/mol
LogP0.79
Rot. Bonds4

About (Z)-4-diazo-5-ethoxy-5-oxo-3-(trifluoromethyl)pent-2-enoic acid

(Z)-4-diazo-5-ethoxy-5-oxo-3-(trifluoromethyl)pent-2-enoic acid (PubChem CID 175292437) has the molecular formula C8H7F3N2O4 and a molecular weight of 252.15 g/mol. Its IUPAC name is (Z)-4-diazo-5-ethoxy-5-oxo-3-(trifluoromethyl)pent-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-diazo-5-ethoxy-5-oxo-3-(trifluoromethyl)pent-2-enoic acid
PubChem CID175292437
Molecular FormulaC8H7F3N2O4
Molecular Weight252.15 g/mol
Exact Mass252.04
IUPAC Name(Z)-4-diazo-5-ethoxy-5-oxo-3-(trifluoromethyl)pent-2-enoic acid
SMILESCCOC(=O)C(=[N+]=[N-])/C(=C/C(=O)O)C(F)(F)F
InChIInChI=1S/C8H7F3N2O4/c1-2-17-7(16)6(13-12)4(3-5(14)15)8(9,10)11/h3H,2H2,1H3,(H,14,15)/b4-3-
InChIKeyHIJNTQHNKUWTBJ-ARJAWSKDSA-N
XLogP0.79
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze (Z)-4-diazo-5-ethoxy-5-oxo-3-(trifluoromethyl)pent-2-enoic acid 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 (Z)-4-diazo-5-ethoxy-5-oxo-3-(trifluoromethyl)pent-2-enoic acid?
The IUPAC name of (Z)-4-diazo-5-ethoxy-5-oxo-3-(trifluoromethyl)pent-2-enoic acid (CID 175292437) is (Z)-4-diazo-5-ethoxy-5-oxo-3-(trifluoromethyl)pent-2-enoic acid.
What is the SMILES notation for (Z)-4-diazo-5-ethoxy-5-oxo-3-(trifluoromethyl)pent-2-enoic acid?
The canonical SMILES for (Z)-4-diazo-5-ethoxy-5-oxo-3-(trifluoromethyl)pent-2-enoic acid is CCOC(=O)C(=[N+]=[N-])/C(=C/C(=O)O)C(F)(F)F.
What is the InChIKey of (Z)-4-diazo-5-ethoxy-5-oxo-3-(trifluoromethyl)pent-2-enoic acid?
The InChIKey is HIJNTQHNKUWTBJ-ARJAWSKDSA-N. The full InChI is InChI=1S/C8H7F3N2O4/c1-2-17-7(16)6(13-12)4(3-5(14)15)8(9,10)11/h3H,2H2,1H3,(H,14,15)/b4-3-.
What are the key properties of (Z)-4-diazo-5-ethoxy-5-oxo-3-(trifluoromethyl)pent-2-enoic acid?
(Z)-4-diazo-5-ethoxy-5-oxo-3-(trifluoromethyl)pent-2-enoic acid has a molecular weight of 252.15 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-diazo-5-ethoxy-5-oxo-3-(trifluoromethyl)pent-2-enoic acid is sourced from PubChem (CID 175292437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).