[(E)-but-2-enyl] (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate

C15H17N2O4+ — CID 135725162

IUPAC[(E)-but-2-enyl] (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate
SMILESC/C=C/COC(=O)C1=C[CH+]C=C/C1=N\N=CC(=O)OCC
InChIInChI=1S/C15H17N2O4/c1-3-5-10-21-15(19)12-8-6-7-9-13(12)17-16-11-14(18)20-4-2/h3,5-9,11H,4,10H2,1-2H3/q+1/b5-3+,16-11?,17-13+
InChIKeyQTVFZVGCUCMCQY-GMHBHRTESA-N
MW289.31 g/mol
LogP1.80
Rot. Bonds6

About [(E)-but-2-enyl] (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate

[(E)-but-2-enyl] (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate (PubChem CID 135725162) has the molecular formula C15H17N2O4+ and a molecular weight of 289.31 g/mol. Its IUPAC name is [(E)-but-2-enyl] (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Name[(E)-but-2-enyl] (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate
PubChem CID135725162
Molecular FormulaC15H17N2O4+
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Name[(E)-but-2-enyl] (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate
SMILESC/C=C/COC(=O)C1=C[CH+]C=C/C1=N\N=CC(=O)OCC
InChIInChI=1S/C15H17N2O4/c1-3-5-10-21-15(19)12-8-6-7-9-13(12)17-16-11-14(18)20-4-2/h3,5-9,11H,4,10H2,1-2H3/q+1/b5-3+,16-11?,17-13+
InChIKeyQTVFZVGCUCMCQY-GMHBHRTESA-N
XLogP1.80
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of [(E)-but-2-enyl] (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate (CID 135725162) is [(E)-but-2-enyl] (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for [(E)-but-2-enyl] (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for [(E)-but-2-enyl] (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate is C/C=C/COC(=O)C1=C[CH+]C=C/C1=N\N=CC(=O)OCC.
What is the InChIKey of [(E)-but-2-enyl] (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate?
The InChIKey is QTVFZVGCUCMCQY-GMHBHRTESA-N. The full InChI is InChI=1S/C15H17N2O4/c1-3-5-10-21-15(19)12-8-6-7-9-13(12)17-16-11-14(18)20-4-2/h3,5-9,11H,4,10H2,1-2H3/q+1/b5-3+,16-11?,17-13+.
What are the key properties of [(E)-but-2-enyl] (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate?
[(E)-but-2-enyl] (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate has a molecular weight of 289.31 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 135725162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).