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

C14H17N2O3+ — CID 135723738

IUPACethyl (2E)-2-[(E)-[2-(prop-2-enoxymethyl)cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]acetate
SMILESC=CCOCC1=C[CH+]C=C/C1=N\N=C\C(=O)OCC
InChIInChI=1S/C14H17N2O3/c1-3-9-18-11-12-7-5-6-8-13(12)16-15-10-14(17)19-4-2/h3,5-8,10H,1,4,9,11H2,2H3/q+1/b15-10+,16-13+
InChIKeyIUFUPNPDEZQTDW-XGJXTRRESA-N
MW261.30 g/mol
LogP1.88
Rot. Bonds7

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

ethyl (2E)-2-[(E)-[2-(prop-2-enoxymethyl)cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]acetate (PubChem CID 135723738) has the molecular formula C14H17N2O3+ and a molecular weight of 261.30 g/mol. Its IUPAC name is ethyl (2E)-2-[(E)-[2-(prop-2-enoxymethyl)cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(E)-[2-(prop-2-enoxymethyl)cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]acetate
PubChem CID135723738
Molecular FormulaC14H17N2O3+
Molecular Weight261.30 g/mol
Exact Mass261.12
IUPAC Nameethyl (2E)-2-[(E)-[2-(prop-2-enoxymethyl)cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]acetate
SMILESC=CCOCC1=C[CH+]C=C/C1=N\N=C\C(=O)OCC
InChIInChI=1S/C14H17N2O3/c1-3-9-18-11-12-7-5-6-8-13(12)16-15-10-14(17)19-4-2/h3,5-8,10H,1,4,9,11H2,2H3/q+1/b15-10+,16-13+
InChIKeyIUFUPNPDEZQTDW-XGJXTRRESA-N
XLogP1.88
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl (2E)-2-[(E)-[2-(prop-2-enoxymethyl)cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(E)-[2-(prop-2-enoxymethyl)cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]acetate (CID 135723738) is ethyl (2E)-2-[(E)-[2-(prop-2-enoxymethyl)cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(E)-[2-(prop-2-enoxymethyl)cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(E)-[2-(prop-2-enoxymethyl)cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]acetate is C=CCOCC1=C[CH+]C=C/C1=N\N=C\C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-[(E)-[2-(prop-2-enoxymethyl)cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]acetate?
The InChIKey is IUFUPNPDEZQTDW-XGJXTRRESA-N. The full InChI is InChI=1S/C14H17N2O3/c1-3-9-18-11-12-7-5-6-8-13(12)16-15-10-14(17)19-4-2/h3,5-8,10H,1,4,9,11H2,2H3/q+1/b15-10+,16-13+.
What are the key properties of ethyl (2E)-2-[(E)-[2-(prop-2-enoxymethyl)cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]acetate?
ethyl (2E)-2-[(E)-[2-(prop-2-enoxymethyl)cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]acetate has a molecular weight of 261.30 g/mol, XLogP of 1.88, 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-(prop-2-enoxymethyl)cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]acetate is sourced from PubChem (CID 135723738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).