but-3-enyl (6E)-6-[(2-methoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate

C14H15N2O4+ — CID 135825014

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

About but-3-enyl (6E)-6-[(2-methoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate

but-3-enyl (6E)-6-[(2-methoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate (PubChem CID 135825014) has the molecular formula C14H15N2O4+ and a molecular weight of 275.28 g/mol. Its IUPAC name is but-3-enyl (6E)-6-[(2-methoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namebut-3-enyl (6E)-6-[(2-methoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate
PubChem CID135825014
Molecular FormulaC14H15N2O4+
Molecular Weight275.28 g/mol
Exact Mass275.10
IUPAC Namebut-3-enyl (6E)-6-[(2-methoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate
SMILESC=CCCOC(=O)C1=C[CH+]C=C/C1=N\N=CC(=O)OC
InChIInChI=1S/C14H15N2O4/c1-3-4-9-20-14(18)11-7-5-6-8-12(11)16-15-10-13(17)19-2/h3,5-8,10H,1,4,9H2,2H3/q+1/b15-10?,16-12+
InChIKeyFVAWFYDGOIDAHJ-SKJKBLLGSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-enyl (6E)-6-[(2-methoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of but-3-enyl (6E)-6-[(2-methoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate (CID 135825014) is but-3-enyl (6E)-6-[(2-methoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for but-3-enyl (6E)-6-[(2-methoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for but-3-enyl (6E)-6-[(2-methoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate is C=CCCOC(=O)C1=C[CH+]C=C/C1=N\N=CC(=O)OC.
What is the InChIKey of but-3-enyl (6E)-6-[(2-methoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate?
The InChIKey is FVAWFYDGOIDAHJ-SKJKBLLGSA-N. The full InChI is InChI=1S/C14H15N2O4/c1-3-4-9-20-14(18)11-7-5-6-8-12(11)16-15-10-13(17)19-2/h3,5-8,10H,1,4,9H2,2H3/q+1/b15-10?,16-12+.
What are the key properties of but-3-enyl (6E)-6-[(2-methoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate?
but-3-enyl (6E)-6-[(2-methoxy-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 but-3-enyl (6E)-6-[(2-methoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 135825014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).