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

C14H15N2O4+ — CID 135891971

IUPACprop-2-enyl (6E)-6-[(E)-(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate
SMILESC=CCOC(=O)C1=C[CH+]C=C/C1=N\N=C\C(=O)OCC
InChIInChI=1S/C14H15N2O4/c1-3-9-20-14(18)11-7-5-6-8-12(11)16-15-10-13(17)19-4-2/h3,5-8,10H,1,4,9H2,2H3/q+1/b15-10+,16-12+
InChIKeyZABILFRSIJPQJU-NCZFFCEISA-N
MW275.28 g/mol
LogP1.41
Rot. Bonds6

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

prop-2-enyl (6E)-6-[(E)-(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate (PubChem CID 135891971) has the molecular formula C14H15N2O4+ and a molecular weight of 275.28 g/mol. Its IUPAC name is prop-2-enyl (6E)-6-[(E)-(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (6E)-6-[(E)-(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate
PubChem CID135891971
Molecular FormulaC14H15N2O4+
Molecular Weight275.28 g/mol
Exact Mass275.10
IUPAC Nameprop-2-enyl (6E)-6-[(E)-(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate
SMILESC=CCOC(=O)C1=C[CH+]C=C/C1=N\N=C\C(=O)OCC
InChIInChI=1S/C14H15N2O4/c1-3-9-20-14(18)11-7-5-6-8-12(11)16-15-10-13(17)19-4-2/h3,5-8,10H,1,4,9H2,2H3/q+1/b15-10+,16-12+
InChIKeyZABILFRSIJPQJU-NCZFFCEISA-N
XLogP1.41
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 51.41
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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Related Compounds

ethyl 3H-pyridin-1-ium-4-carboxylate
CID 90965285
ethyl 9H-1,2-benzodiazepine-8-carboxylate
CID 139836536
methyl (1E,2Z,4Z,6Z)-1,2-benzodiazocine-10-carboxylate
CID 140641210
prop-2-enyl (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate
CID 135574453
ethyl (2E)-2-[(E)-[2-(2-methylprop-2-enoxymethyl)cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]acetate
CID 135591081
pent-4-en-2-yl (6E)-6-[(2-methoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate
CID 135723243
ethyl (2E)-2-[(E)-[2-(prop-2-enoxymethyl)cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]acetate
CID 135723738
but-3-en-2-yl (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate
CID 135723744
3-methylbut-3-enyl (6E)-6-[(2-methoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate
CID 135723746
[(E)-but-2-enyl] (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate
CID 135725162
[(Z)-pent-3-enyl] (6E)-6-[(2-methoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate
CID 135773494
2-methylprop-2-enyl (6E)-6-[(2-methoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate
CID 135799616

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6E)-6-[(E)-(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of prop-2-enyl (6E)-6-[(E)-(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate (CID 135891971) is prop-2-enyl (6E)-6-[(E)-(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for prop-2-enyl (6E)-6-[(E)-(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for prop-2-enyl (6E)-6-[(E)-(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate is C=CCOC(=O)C1=C[CH+]C=C/C1=N\N=C\C(=O)OCC.
What is the InChIKey of prop-2-enyl (6E)-6-[(E)-(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate?
The InChIKey is ZABILFRSIJPQJU-NCZFFCEISA-N. The full InChI is InChI=1S/C14H15N2O4/c1-3-9-20-14(18)11-7-5-6-8-12(11)16-15-10-13(17)19-4-2/h3,5-8,10H,1,4,9H2,2H3/q+1/b15-10+,16-12+.
What are the key properties of prop-2-enyl (6E)-6-[(E)-(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate?
prop-2-enyl (6E)-6-[(E)-(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate has a molecular weight of 275.28 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (6E)-6-[(E)-(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 135891971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).