(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yldiazenyl)-4-hydroxypent-3-en-2-one

C13H14N2O4 — CID 135421502

IUPAC(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yldiazenyl)-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/N=N/c1ccc2c(c1)OCCO2)=C(\C)O
InChIInChI=1S/C13H14N2O4/c1-8(16)13(9(2)17)15-14-10-3-4-11-12(7-10)19-6-5-18-11/h3-4,7,16H,5-6H2,1-2H3/b13-8-,15-14+
InChIKeyIDFWHQGABOMDRX-GVFKXKCCSA-N
MW262.26 g/mol
LogP2.92
Rot. Bonds3

About (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yldiazenyl)-4-hydroxypent-3-en-2-one

(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yldiazenyl)-4-hydroxypent-3-en-2-one (PubChem CID 135421502) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yldiazenyl)-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yldiazenyl)-4-hydroxypent-3-en-2-one
PubChem CID135421502
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yldiazenyl)-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/N=N/c1ccc2c(c1)OCCO2)=C(\C)O
InChIInChI=1S/C13H14N2O4/c1-8(16)13(9(2)17)15-14-10-3-4-11-12(7-10)19-6-5-18-11/h3-4,7,16H,5-6H2,1-2H3/b13-8-,15-14+
InChIKeyIDFWHQGABOMDRX-GVFKXKCCSA-N
XLogP2.92
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (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
3-[(4-acetylphenyl)diazenyl]-4-hydroxypent-3-en-2-one
CID 135496450
acetic acid;2,3-dihydro-1,4-benzodioxin-6-ol
CID 71404632
4-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yldiazenyl)phenol
CID 135528685
(Z)-3-[(3-chlorophenyl)diazenyl]-4-hydroxypent-3-en-2-one
CID 135868221
2-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)phenoxy]acetic acid
CID 12669108
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopropanamide
CID 82127722
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluoroacetate
CID 105426445
1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone
CID 3935960
7-isocyanato-3,4-dihydro-2H-1,5-benzodioxepine
CID 2776391

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yldiazenyl)-4-hydroxypent-3-en-2-one?
The IUPAC name of (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yldiazenyl)-4-hydroxypent-3-en-2-one (CID 135421502) is (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yldiazenyl)-4-hydroxypent-3-en-2-one.
What is the SMILES notation for (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yldiazenyl)-4-hydroxypent-3-en-2-one?
The canonical SMILES for (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yldiazenyl)-4-hydroxypent-3-en-2-one is CC(=O)C(/N=N/c1ccc2c(c1)OCCO2)=C(\C)O.
What is the InChIKey of (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yldiazenyl)-4-hydroxypent-3-en-2-one?
The InChIKey is IDFWHQGABOMDRX-GVFKXKCCSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-8(16)13(9(2)17)15-14-10-3-4-11-12(7-10)19-6-5-18-11/h3-4,7,16H,5-6H2,1-2H3/b13-8-,15-14+.
What are the key properties of (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yldiazenyl)-4-hydroxypent-3-en-2-one?
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yldiazenyl)-4-hydroxypent-3-en-2-one has a molecular weight of 262.26 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yldiazenyl)-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 135421502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).