ethyl 3-hydroxy-2-phenyldiazenylbut-2-enoate

C12H14N2O3 — CID 135471500

IUPACethyl 3-hydroxy-2-phenyldiazenylbut-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccccc1)=C(C)O
InChIInChI=1S/C12H14N2O3/c1-3-17-12(16)11(9(2)15)14-13-10-7-5-4-6-8-10/h4-8,15H,3H2,1-2H3/b11-9?,14-13+
InChIKeyWGMOYLSNEVXNJG-XISQVIDCSA-N
MW234.26 g/mol
LogP3.12
Rot. Bonds4

About ethyl 3-hydroxy-2-phenyldiazenylbut-2-enoate

ethyl 3-hydroxy-2-phenyldiazenylbut-2-enoate (PubChem CID 135471500) has the molecular formula C12H14N2O3 and a molecular weight of 234.26 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-phenyldiazenylbut-2-enoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-phenyldiazenylbut-2-enoate
PubChem CID135471500
Molecular FormulaC12H14N2O3
Molecular Weight234.26 g/mol
Exact Mass234.10
IUPAC Nameethyl 3-hydroxy-2-phenyldiazenylbut-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccccc1)=C(C)O
InChIInChI=1S/C12H14N2O3/c1-3-17-12(16)11(9(2)15)14-13-10-7-5-4-6-8-10/h4-8,15H,3H2,1-2H3/b11-9?,14-13+
InChIKeyWGMOYLSNEVXNJG-XISQVIDCSA-N
XLogP3.12
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-phenyldiazenylbut-2-enoate?
The IUPAC name of ethyl 3-hydroxy-2-phenyldiazenylbut-2-enoate (CID 135471500) is ethyl 3-hydroxy-2-phenyldiazenylbut-2-enoate.
What is the SMILES notation for ethyl 3-hydroxy-2-phenyldiazenylbut-2-enoate?
The canonical SMILES for ethyl 3-hydroxy-2-phenyldiazenylbut-2-enoate is CCOC(=O)C(/N=N/c1ccccc1)=C(C)O.
What is the InChIKey of ethyl 3-hydroxy-2-phenyldiazenylbut-2-enoate?
The InChIKey is WGMOYLSNEVXNJG-XISQVIDCSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-3-17-12(16)11(9(2)15)14-13-10-7-5-4-6-8-10/h4-8,15H,3H2,1-2H3/b11-9?,14-13+.
What are the key properties of ethyl 3-hydroxy-2-phenyldiazenylbut-2-enoate?
ethyl 3-hydroxy-2-phenyldiazenylbut-2-enoate has a molecular weight of 234.26 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-phenyldiazenylbut-2-enoate is sourced from PubChem (CID 135471500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).