3-(hydroxymethyl)-6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2,3-dihydro-1,4-benzodioxin-5-ol

C11H13NO5 — CID 136601354

IUPAC3-(hydroxymethyl)-6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2,3-dihydro-1,4-benzodioxin-5-ol
SMILESC/C(=N/O)c1ccc2c(c1O)OC(CO)CO2
InChIInChI=1S/C11H13NO5/c1-6(12-15)8-2-3-9-11(10(8)14)17-7(4-13)5-16-9/h2-3,7,13-15H,4-5H2,1H3/b12-6-
InChIKeyFHDAHFRZNOTSLD-SDQBBNPISA-N
MW239.23 g/mol
LogP0.72
Rot. Bonds2

About 3-(hydroxymethyl)-6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2,3-dihydro-1,4-benzodioxin-5-ol

3-(hydroxymethyl)-6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2,3-dihydro-1,4-benzodioxin-5-ol (PubChem CID 136601354) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 3-(hydroxymethyl)-6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2,3-dihydro-1,4-benzodioxin-5-ol.

Molecular Properties

Compound Name3-(hydroxymethyl)-6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2,3-dihydro-1,4-benzodioxin-5-ol
PubChem CID136601354
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name3-(hydroxymethyl)-6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2,3-dihydro-1,4-benzodioxin-5-ol
SMILESC/C(=N/O)c1ccc2c(c1O)OC(CO)CO2
InChIInChI=1S/C11H13NO5/c1-6(12-15)8-2-3-9-11(10(8)14)17-7(4-13)5-16-9/h2-3,7,13-15H,4-5H2,1H3/b12-6-
InChIKeyFHDAHFRZNOTSLD-SDQBBNPISA-N
XLogP0.72
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-5-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone
CID 69017006
2,3-dihydrobenzo[h][1,4]benzodioxin-2-ylmethanol
CID 13157038
[(2R)-2,3-dihydrobenzo[h][1,4]benzodioxin-2-yl]methanol
CID 102377836
(5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methanol
CID 21221000
(3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;methyl (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 157404479
[(2S)-3,7-dihydro-2H-[1,4]dioxino[2,3-e]indol-2-yl]methanol
CID 11138224
[(3S)-6-amino-2,3-dihydro-1,4-benzodioxin-3-yl]methanol
CID 131182312
[5-(deuteriomethyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol
CID 59456460
[(8S)-1-[(2S)-2-aminopropyl]-7,8-dihydro-[1,4]dioxino[2,3-g]indazol-8-yl]methanol
CID 11594133
[1-[(2S)-2-aminopropyl]-7,8-dihydro-[1,4]dioxino[2,3-g]indazol-8-yl]methanol
CID 11666121
(2S)-9-chloro-2-(hydroxymethyl)-2,3-dihydrothieno[2,3-h][1,4]benzodioxine-8-carboxylic acid
CID 15448816
[(2S)-6-hydrazinyl-2,3-dihydro-1,4-benzodioxin-2-yl]methanol
CID 89334694

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2,3-dihydro-1,4-benzodioxin-5-ol?
The IUPAC name of 3-(hydroxymethyl)-6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2,3-dihydro-1,4-benzodioxin-5-ol (CID 136601354) is 3-(hydroxymethyl)-6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2,3-dihydro-1,4-benzodioxin-5-ol.
What is the SMILES notation for 3-(hydroxymethyl)-6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2,3-dihydro-1,4-benzodioxin-5-ol?
The canonical SMILES for 3-(hydroxymethyl)-6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2,3-dihydro-1,4-benzodioxin-5-ol is C/C(=N/O)c1ccc2c(c1O)OC(CO)CO2.
What is the InChIKey of 3-(hydroxymethyl)-6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2,3-dihydro-1,4-benzodioxin-5-ol?
The InChIKey is FHDAHFRZNOTSLD-SDQBBNPISA-N. The full InChI is InChI=1S/C11H13NO5/c1-6(12-15)8-2-3-9-11(10(8)14)17-7(4-13)5-16-9/h2-3,7,13-15H,4-5H2,1H3/b12-6-.
What are the key properties of 3-(hydroxymethyl)-6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2,3-dihydro-1,4-benzodioxin-5-ol?
3-(hydroxymethyl)-6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2,3-dihydro-1,4-benzodioxin-5-ol has a molecular weight of 239.23 g/mol, XLogP of 0.72, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2,3-dihydro-1,4-benzodioxin-5-ol is sourced from PubChem (CID 136601354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).