but-3-en-2-yl (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate

C15H17N2O4+ — CID 135723744

IUPACbut-3-en-2-yl (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate
SMILESC=CC(C)OC(=O)C1=C[CH+]C=C/C1=N\N=CC(=O)OCC
InChIInChI=1S/C15H17N2O4/c1-4-11(3)21-15(19)12-8-6-7-9-13(12)17-16-10-14(18)20-5-2/h4,6-11H,1,5H2,2-3H3/q+1/b16-10?,17-13+
InChIKeyLHEKLHCIDGOODQ-IMWDWCNJSA-N
MW289.31 g/mol
LogP1.79
Rot. Bonds6

About but-3-en-2-yl (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate

but-3-en-2-yl (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate (PubChem CID 135723744) has the molecular formula C15H17N2O4+ and a molecular weight of 289.31 g/mol. Its IUPAC name is but-3-en-2-yl (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namebut-3-en-2-yl (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate
PubChem CID135723744
Molecular FormulaC15H17N2O4+
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Namebut-3-en-2-yl (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate
SMILESC=CC(C)OC(=O)C1=C[CH+]C=C/C1=N\N=CC(=O)OCC
InChIInChI=1S/C15H17N2O4/c1-4-11(3)21-15(19)12-8-6-7-9-13(12)17-16-10-14(18)20-5-2/h4,6-11H,1,5H2,2-3H3/q+1/b16-10?,17-13+
InChIKeyLHEKLHCIDGOODQ-IMWDWCNJSA-N
XLogP1.79
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 ≤ 51.79
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 but-3-en-2-yl (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of but-3-en-2-yl (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate (CID 135723744) is but-3-en-2-yl (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for but-3-en-2-yl (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for but-3-en-2-yl (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate is C=CC(C)OC(=O)C1=C[CH+]C=C/C1=N\N=CC(=O)OCC.
What is the InChIKey of but-3-en-2-yl (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate?
The InChIKey is LHEKLHCIDGOODQ-IMWDWCNJSA-N. The full InChI is InChI=1S/C15H17N2O4/c1-4-11(3)21-15(19)12-8-6-7-9-13(12)17-16-10-14(18)20-5-2/h4,6-11H,1,5H2,2-3H3/q+1/b16-10?,17-13+.
What are the key properties of but-3-en-2-yl (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate?
but-3-en-2-yl (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate has a molecular weight of 289.31 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-yl (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 135723744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).