[5-(deuteriomethyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol

C10H11NO5 — CID 59456460

IUPAC[5-(deuteriomethyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol
SMILES[2H]Cc1c([N+](=O)[O-])ccc2c1OC(CO)CO2
InChIInChI=1S/C10H11NO5/c1-6-8(11(13)14)2-3-9-10(6)16-7(4-12)5-15-9/h2-3,7,12H,4-5H2,1H3/i1D
InChIKeyGAABIVVCWFMOBF-MICDWDOJSA-N
MW226.21 g/mol
LogP1.04
Rot. Bonds3

About [5-(deuteriomethyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol

[5-(deuteriomethyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol (PubChem CID 59456460) has the molecular formula C10H11NO5 and a molecular weight of 226.21 g/mol. Its IUPAC name is [5-(deuteriomethyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol.

Molecular Properties

Compound Name[5-(deuteriomethyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol
PubChem CID59456460
Molecular FormulaC10H11NO5
Molecular Weight226.21 g/mol
Exact Mass226.07
IUPAC Name[5-(deuteriomethyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol
SMILES[2H]Cc1c([N+](=O)[O-])ccc2c1OC(CO)CO2
InChIInChI=1S/C10H11NO5/c1-6-8(11(13)14)2-3-9-10(6)16-7(4-12)5-15-9/h2-3,7,12H,4-5H2,1H3/i1D
InChIKeyGAABIVVCWFMOBF-MICDWDOJSA-N
XLogP1.04
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.21
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethyl-6-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)acetaldehyde
CID 21362760
[(2S)-7-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxin-2-yl]methanol
CID 129411470
1-[(3S)-5-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone
CID 69017006
(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
(7-nitro-2,3-dihydro-1-benzofuran-2-yl)methanol
CID 11063317
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
2-ethyl-4-methyl-5-nitro-2,3-dihydro-1-benzofuran
CID 59127239
(5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl methanesulfonate
CID 146472626
3-(hydroxymethyl)-6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2,3-dihydro-1,4-benzodioxin-5-ol
CID 136601354
[(2S)-3,7-dihydro-2H-[1,4]dioxino[2,3-e]indol-2-yl]methanol
CID 11138224

Frequently Asked Questions

What is the IUPAC name of [5-(deuteriomethyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol?
The IUPAC name of [5-(deuteriomethyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol (CID 59456460) is [5-(deuteriomethyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol.
What is the SMILES notation for [5-(deuteriomethyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol?
The canonical SMILES for [5-(deuteriomethyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol is [2H]Cc1c([N+](=O)[O-])ccc2c1OC(CO)CO2.
What is the InChIKey of [5-(deuteriomethyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol?
The InChIKey is GAABIVVCWFMOBF-MICDWDOJSA-N. The full InChI is InChI=1S/C10H11NO5/c1-6-8(11(13)14)2-3-9-10(6)16-7(4-12)5-15-9/h2-3,7,12H,4-5H2,1H3/i1D.
What are the key properties of [5-(deuteriomethyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol?
[5-(deuteriomethyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol has a molecular weight of 226.21 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(deuteriomethyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol is sourced from PubChem (CID 59456460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).