methyl (E)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate

C12H12N2O5 — CID 135583212

IUPACmethyl (E)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate
SMILESCOC(=O)C(/N=N/c1ccc2c(c1)OCO2)=C(/C)O
InChIInChI=1S/C12H12N2O5/c1-7(15)11(12(16)17-2)14-13-8-3-4-9-10(5-8)19-6-18-9/h3-5,15H,6H2,1-2H3/b11-7+,14-13+
InChIKeyITHRCCFTKLCYBW-GYZZCKOYSA-N
MW264.24 g/mol
LogP2.46
Rot. Bonds3

About methyl (E)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate

methyl (E)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate (PubChem CID 135583212) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is methyl (E)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate
PubChem CID135583212
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Namemethyl (E)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate
SMILESCOC(=O)C(/N=N/c1ccc2c(c1)OCO2)=C(/C)O
InChIInChI=1S/C12H12N2O5/c1-7(15)11(12(16)17-2)14-13-8-3-4-9-10(5-8)19-6-18-9/h3-5,15H,6H2,1-2H3/b11-7+,14-13+
InChIKeyITHRCCFTKLCYBW-GYZZCKOYSA-N
XLogP2.46
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 52.46
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

ethyl (Z)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate
CID 135439877
(Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yldiazenyl)-3-hydroxy-N,3-diphenylprop-2-enamide
CID 135413470
methyl 4-(1,3-benzodioxol-5-ylmethoxy)-2-ethylbut-2-enoate
CID 77100582
[1,3-benzodioxol-5-yl(nitro)methyl] methyl carbonate
CID 162639433
methyl (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 768567
1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one
CID 14794258
ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135459171
1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160
methyl 2-(1,3-benzodioxol-5-yloxy)propanoate
CID 4507465
2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid
CID 83647814
methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate
CID 14564794
(3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one
CID 6934005

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate?
The IUPAC name of methyl (E)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate (CID 135583212) is methyl (E)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate.
What is the SMILES notation for methyl (E)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate?
The canonical SMILES for methyl (E)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate is COC(=O)C(/N=N/c1ccc2c(c1)OCO2)=C(/C)O.
What is the InChIKey of methyl (E)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate?
The InChIKey is ITHRCCFTKLCYBW-GYZZCKOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-7(15)11(12(16)17-2)14-13-8-3-4-9-10(5-8)19-6-18-9/h3-5,15H,6H2,1-2H3/b11-7+,14-13+.
What are the key properties of methyl (E)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate?
methyl (E)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate has a molecular weight of 264.24 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate is sourced from PubChem (CID 135583212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).