ethyl (2E)-2-[(E)-[2-(2-methylprop-2-enoxymethyl)cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]acetate

C15H19N2O3+ — CID 135591081

IUPACethyl (2E)-2-[(E)-[2-(2-methylprop-2-enoxymethyl)cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]acetate
SMILESC=C(C)COCC1=C[CH+]C=C/C1=N\N=C\C(=O)OCC
InChIInChI=1S/C15H19N2O3/c1-4-20-15(18)9-16-17-14-8-6-5-7-13(14)11-19-10-12(2)3/h5-9H,2,4,10-11H2,1,3H3/q+1/b16-9+,17-14+
InChIKeyQLJUNMUNQQOILI-LLYMPXGKSA-N
MW275.33 g/mol
LogP2.27
Rot. Bonds7

About ethyl (2E)-2-[(E)-[2-(2-methylprop-2-enoxymethyl)cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]acetate

ethyl (2E)-2-[(E)-[2-(2-methylprop-2-enoxymethyl)cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]acetate (PubChem CID 135591081) has the molecular formula C15H19N2O3+ and a molecular weight of 275.33 g/mol. Its IUPAC name is ethyl (2E)-2-[(E)-[2-(2-methylprop-2-enoxymethyl)cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(E)-[2-(2-methylprop-2-enoxymethyl)cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]acetate
PubChem CID135591081
Molecular FormulaC15H19N2O3+
Molecular Weight275.33 g/mol
Exact Mass275.14
IUPAC Nameethyl (2E)-2-[(E)-[2-(2-methylprop-2-enoxymethyl)cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]acetate
SMILESC=C(C)COCC1=C[CH+]C=C/C1=N\N=C\C(=O)OCC
InChIInChI=1S/C15H19N2O3/c1-4-20-15(18)9-16-17-14-8-6-5-7-13(14)11-19-10-12(2)3/h5-9H,2,4,10-11H2,1,3H3/q+1/b16-9+,17-14+
InChIKeyQLJUNMUNQQOILI-LLYMPXGKSA-N
XLogP2.27
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl (2E)-2-[(E)-[2-(2-methylprop-2-enoxymethyl)cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(E)-[2-(2-methylprop-2-enoxymethyl)cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]acetate (CID 135591081) is ethyl (2E)-2-[(E)-[2-(2-methylprop-2-enoxymethyl)cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(E)-[2-(2-methylprop-2-enoxymethyl)cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(E)-[2-(2-methylprop-2-enoxymethyl)cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]acetate is C=C(C)COCC1=C[CH+]C=C/C1=N\N=C\C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-[(E)-[2-(2-methylprop-2-enoxymethyl)cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]acetate?
The InChIKey is QLJUNMUNQQOILI-LLYMPXGKSA-N. The full InChI is InChI=1S/C15H19N2O3/c1-4-20-15(18)9-16-17-14-8-6-5-7-13(14)11-19-10-12(2)3/h5-9H,2,4,10-11H2,1,3H3/q+1/b16-9+,17-14+.
What are the key properties of ethyl (2E)-2-[(E)-[2-(2-methylprop-2-enoxymethyl)cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]acetate?
ethyl (2E)-2-[(E)-[2-(2-methylprop-2-enoxymethyl)cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]acetate has a molecular weight of 275.33 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(E)-[2-(2-methylprop-2-enoxymethyl)cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]acetate is sourced from PubChem (CID 135591081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).