1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-nitroethanol

C12H15NO5 — CID 22987273

IUPAC1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-nitroethanol
SMILESCC1(C)OCc2cc(C(O)C[N+](=O)[O-])ccc2O1
InChIInChI=1S/C12H15NO5/c1-12(2)17-7-9-5-8(3-4-11(9)18-12)10(14)6-13(15)16/h3-5,10,14H,6-7H2,1-2H3
InChIKeyNEOSFTXNNNEDMY-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.64
Rot. Bonds3

About 1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-nitroethanol

1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-nitroethanol (PubChem CID 22987273) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-nitroethanol.

Molecular Properties

Compound Name1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-nitroethanol
PubChem CID22987273
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-nitroethanol
SMILESCC1(C)OCc2cc(C(O)C[N+](=O)[O-])ccc2O1
InChIInChI=1S/C12H15NO5/c1-12(2)17-7-9-5-8(3-4-11(9)18-12)10(14)6-13(15)16/h3-5,10,14H,6-7H2,1-2H3
InChIKeyNEOSFTXNNNEDMY-UHFFFAOYSA-N
XLogP1.64
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.64
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

(1S)-2-amino-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 11615507
2-chloro-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 139270622
(1R)-2-bromo-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 25098927
2-bromo-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 13375620
1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[methyl(1-phenylethyl)amino]ethanol
CID 140709034
(R)-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-[(1R,3R)-1,3-dioxo-1,3-dithian-2-yl]methanol
CID 10936864
2-[bis(4-methoxyphenyl)methyl-methylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 70951555
(1R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 174726660
[2-acetyloxy-4-(1-hydroxy-2-nitroethyl)phenyl] acetate
CID 22987256
(3S)-3-amino-4-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)butan-2-one
CID 159367838
(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxy-N-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]acetamide
CID 139886513
(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[2-[4-(2-phenylmethoxyethoxymethyl)phenyl]ethylamino]ethanol
CID 69438540

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-nitroethanol?
The IUPAC name of 1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-nitroethanol (CID 22987273) is 1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-nitroethanol.
What is the SMILES notation for 1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-nitroethanol?
The canonical SMILES for 1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-nitroethanol is CC1(C)OCc2cc(C(O)C[N+](=O)[O-])ccc2O1.
What is the InChIKey of 1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-nitroethanol?
The InChIKey is NEOSFTXNNNEDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-12(2)17-7-9-5-8(3-4-11(9)18-12)10(14)6-13(15)16/h3-5,10,14H,6-7H2,1-2H3.
What are the key properties of 1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-nitroethanol?
1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-nitroethanol has a molecular weight of 253.25 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-nitroethanol is sourced from PubChem (CID 22987273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).