[(2S)-7-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxin-2-yl]methanol

C10H11NO6 — CID 129411470

IUPAC[(2S)-7-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxin-2-yl]methanol
SMILESCOc1cc2c(c([N+](=O)[O-])c1)OC[C@H](CO)O2
InChIInChI=1S/C10H11NO6/c1-15-6-2-8(11(13)14)10-9(3-6)17-7(4-12)5-16-10/h2-3,7,12H,4-5H2,1H3/t7-/m0/s1
InChIKeyPKHYNZIQIWUUGU-ZETCQYMHSA-N
MW241.20 g/mol
LogP0.74
Rot. Bonds3

About [(2S)-7-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxin-2-yl]methanol

[(2S)-7-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxin-2-yl]methanol (PubChem CID 129411470) has the molecular formula C10H11NO6 and a molecular weight of 241.20 g/mol. Its IUPAC name is [(2S)-7-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-7-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxin-2-yl]methanol
PubChem CID129411470
Molecular FormulaC10H11NO6
Molecular Weight241.20 g/mol
Exact Mass241.06
IUPAC Name[(2S)-7-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxin-2-yl]methanol
SMILESCOc1cc2c(c([N+](=O)[O-])c1)OC[C@H](CO)O2
InChIInChI=1S/C10H11NO6/c1-15-6-2-8(11(13)14)10-9(3-6)17-7(4-12)5-16-10/h2-3,7,12H,4-5H2,1H3/t7-/m0/s1
InChIKeyPKHYNZIQIWUUGU-ZETCQYMHSA-N
XLogP0.74
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 50.74
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

[5-(deuteriomethyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol
CID 59456460
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxy-2-nitrophenoxy)-N-methylacetamide
CID 9337612
N-ethyl-N-(4-methoxy-2,6-dinitrophenyl)hydroxylamine
CID 87512299
[(2R)-5-fluoro-7-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-2-yl]methanol
CID 124563161
2-ethyl-7-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine
CID 160872300
(2S,3S,4S,5R)-2-(hydroxymethyl)-5-(4-methoxy-2-nitroanilino)oxolane-3,4-diol
CID 7295978
2-(methoxymethyl)-8-nitro-5-oxido-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-ium
CID 138543731
[4-(5-methoxy-2-nitrophenyl)-6-methylmorpholin-2-yl]methanol
CID 102935192
(2R)-2-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxine
CID 174356582
2-(2-bromo-4-methoxy-6-nitrophenyl)acetic acid
CID 171007604
[4-[(3-methoxy-5-nitrophenyl)methyl]-5-methylmorpholin-2-yl]methanol
CID 81208170
2-fluoro-5-methoxy-1-methyl-3-nitrobenzene
CID 118816436

Frequently Asked Questions

What is the IUPAC name of [(2S)-7-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxin-2-yl]methanol?
The IUPAC name of [(2S)-7-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxin-2-yl]methanol (CID 129411470) is [(2S)-7-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxin-2-yl]methanol.
What is the SMILES notation for [(2S)-7-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxin-2-yl]methanol?
The canonical SMILES for [(2S)-7-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxin-2-yl]methanol is COc1cc2c(c([N+](=O)[O-])c1)OC[C@H](CO)O2.
What is the InChIKey of [(2S)-7-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxin-2-yl]methanol?
The InChIKey is PKHYNZIQIWUUGU-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H11NO6/c1-15-6-2-8(11(13)14)10-9(3-6)17-7(4-12)5-16-10/h2-3,7,12H,4-5H2,1H3/t7-/m0/s1.
What are the key properties of [(2S)-7-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxin-2-yl]methanol?
[(2S)-7-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxin-2-yl]methanol has a molecular weight of 241.20 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-7-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxin-2-yl]methanol is sourced from PubChem (CID 129411470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).