ethyl (Z)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate

C13H14N2O5 — CID 135439877

IUPACethyl (Z)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc2c(c1)OCO2)=C(\C)O
InChIInChI=1S/C13H14N2O5/c1-3-18-13(17)12(8(2)16)15-14-9-4-5-10-11(6-9)20-7-19-10/h4-6,16H,3,7H2,1-2H3/b12-8-,15-14+
InChIKeyWZWARRKTVMOIAB-ZCJJVTNMSA-N
MW278.26 g/mol
LogP2.85
Rot. Bonds4

About ethyl (Z)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate

ethyl (Z)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate (PubChem CID 135439877) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is ethyl (Z)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate
PubChem CID135439877
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Nameethyl (Z)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc2c(c1)OCO2)=C(\C)O
InChIInChI=1S/C13H14N2O5/c1-3-18-13(17)12(8(2)16)15-14-9-4-5-10-11(6-9)20-7-19-10/h4-6,16H,3,7H2,1-2H3/b12-8-,15-14+
InChIKeyWZWARRKTVMOIAB-ZCJJVTNMSA-N
XLogP2.85
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

methyl (E)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate
CID 135583212
ethyl 2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135466685
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yldiazenyl)-4-hydroxypent-3-en-2-one
CID 135421502
ethyl (Z)-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate
CID 135473071
ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135459171
ethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate
CID 135465043
ethyl (E)-2-[[4-(acetylsulfamoyl)phenyl]diazenyl]-3-hydroxybut-2-enoate
CID 135628605
ethyl (E)-3-hydroxy-2-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]but-2-enoate
CID 135430619
ethyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate
CID 175585410
ethyl (Z)-3-hydroxy-2-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]but-2-enoate
CID 135493479
ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate
CID 167140833
ethyl (Z)-4-chloro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate
CID 135504816

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (Z)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate (CID 135439877) is ethyl (Z)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (Z)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate is CCOC(=O)C(/N=N/c1ccc2c(c1)OCO2)=C(\C)O.
What is the InChIKey of ethyl (Z)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate?
The InChIKey is WZWARRKTVMOIAB-ZCJJVTNMSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-3-18-13(17)12(8(2)16)15-14-9-4-5-10-11(6-9)20-7-19-10/h4-6,16H,3,7H2,1-2H3/b12-8-,15-14+.
What are the key properties of ethyl (Z)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate?
ethyl (Z)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate has a molecular weight of 278.26 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate is sourced from PubChem (CID 135439877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).