[2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methanol

C12H15NO6 — CID 12987112

IUPAC[2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methanol
SMILESCOc1ccc(C2OCC(CO)([N+](=O)[O-])CO2)cc1
InChIInChI=1S/C12H15NO6/c1-17-10-4-2-9(3-5-10)11-18-7-12(6-14,8-19-11)13(15)16/h2-5,11,14H,6-8H2,1H3
InChIKeyMHEMZZLGJOMURC-UHFFFAOYSA-N
MW269.25 g/mol
LogP0.75
Rot. Bonds4

About [2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methanol

[2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methanol (PubChem CID 12987112) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methanol.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methanol
PubChem CID12987112
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name[2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methanol
SMILESCOc1ccc(C2OCC(CO)([N+](=O)[O-])CO2)cc1
InChIInChI=1S/C12H15NO6/c1-17-10-4-2-9(3-5-10)11-18-7-12(6-14,8-19-11)13(15)16/h2-5,11,14H,6-8H2,1H3
InChIKeyMHEMZZLGJOMURC-UHFFFAOYSA-N
XLogP0.75
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

tert-butyl-[[2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methoxy]-dimethylsilane
CID 12987110
1-methoxy-4-[(1S,2R)-2-[(1R,2S)-2-(4-methoxyphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene
CID 101168610
2-(4-methoxyphenyl)-1,3-dioxan-5-ol
CID 13478629
[(2R)-1-(hydroxymethyl)-2-(4-methoxyphenyl)cyclopropyl]methanol
CID 121001967
4-hydroxy-4-(hydroxymethyl)-5-(4-methoxyphenyl)cyclopent-2-en-1-one
CID 163397165
[(3S,5S)-3-nitro-5-(4-octylphenyl)oxolan-3-yl]methanol
CID 124562659
N-(4-methoxyphenyl)-5-methyl-2-phenyl-1,3-dioxane-5-carboxamide
CID 100778993
(2S,4R,5R)-4-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-ol
CID 86310159
2-(4-chlorophenyl)-5-methyl-5-nitro-1,3-dioxane
CID 23884
2-(4-methoxyphenyl)-5-methylidene-1,3-dioxane
CID 18704700
(3aS,4R,7R,7aR)-4-(hydroxymethyl)-2-(4-methoxyphenyl)-7-nitro-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 155793787
(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxane-4-carbaldehyde
CID 132574699

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methanol?
The IUPAC name of [2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methanol (CID 12987112) is [2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methanol.
What is the SMILES notation for [2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methanol?
The canonical SMILES for [2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methanol is COc1ccc(C2OCC(CO)([N+](=O)[O-])CO2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methanol?
The InChIKey is MHEMZZLGJOMURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6/c1-17-10-4-2-9(3-5-10)11-18-7-12(6-14,8-19-11)13(15)16/h2-5,11,14H,6-8H2,1H3.
What are the key properties of [2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methanol?
[2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methanol has a molecular weight of 269.25 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methanol is sourced from PubChem (CID 12987112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).