2,2-dideuterio-1-(4-nitrophenyl)-2-[2-(trideuteriomethyl)-1,3-dioxolan-2-yl]ethanol

C12H15NO5 — CID 10978132

IUPAC2,2-dideuterio-1-(4-nitrophenyl)-2-[2-(trideuteriomethyl)-1,3-dioxolan-2-yl]ethanol
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])C(O)c2ccc([N+](=O)[O-])cc2)OCCO1
InChIInChI=1S/C12H15NO5/c1-12(17-6-7-18-12)8-11(14)9-2-4-10(5-3-9)13(15)16/h2-5,11,14H,6-8H2,1H3/i1D3,8D2
InChIKeyIXTPLQCGCFPWJX-QBMBECACSA-N
MW258.28 g/mol
LogP1.78
Rot. Bonds5

About 2,2-dideuterio-1-(4-nitrophenyl)-2-[2-(trideuteriomethyl)-1,3-dioxolan-2-yl]ethanol

2,2-dideuterio-1-(4-nitrophenyl)-2-[2-(trideuteriomethyl)-1,3-dioxolan-2-yl]ethanol (PubChem CID 10978132) has the molecular formula C12H15NO5 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2,2-dideuterio-1-(4-nitrophenyl)-2-[2-(trideuteriomethyl)-1,3-dioxolan-2-yl]ethanol.

Molecular Properties

Compound Name2,2-dideuterio-1-(4-nitrophenyl)-2-[2-(trideuteriomethyl)-1,3-dioxolan-2-yl]ethanol
PubChem CID10978132
Molecular FormulaC12H15NO5
Molecular Weight258.28 g/mol
Exact Mass258.13
IUPAC Name2,2-dideuterio-1-(4-nitrophenyl)-2-[2-(trideuteriomethyl)-1,3-dioxolan-2-yl]ethanol
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])C(O)c2ccc([N+](=O)[O-])cc2)OCCO1
InChIInChI=1S/C12H15NO5/c1-12(17-6-7-18-12)8-11(14)9-2-4-10(5-3-9)13(15)16/h2-5,11,14H,6-8H2,1H3/i1D3,8D2
InChIKeyIXTPLQCGCFPWJX-QBMBECACSA-N
XLogP1.78
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.78
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-methyl-2-[(4-nitrophenyl)methyl]-1,3-dioxolane
CID 14086865
(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol
CID 54753607
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
2-ethylsulfonyl-1-(4-nitrophenyl)ethanol
CID 102548736
1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol
CID 87950417
3-hydroxy-3-(4-nitrophenyl)propanenitrile
CID 11735665
(3R)-3-hydroxy-3-(4-nitrophenyl)propanal
CID 154717001
[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-propan-2-ylazanium
CID 6918909
bis(4-nitrophenyl)methanol
CID 12768612
1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 155543661
(1S)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol
CID 852058
2-(4-ethylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 82215931

Frequently Asked Questions

What is the IUPAC name of 2,2-dideuterio-1-(4-nitrophenyl)-2-[2-(trideuteriomethyl)-1,3-dioxolan-2-yl]ethanol?
The IUPAC name of 2,2-dideuterio-1-(4-nitrophenyl)-2-[2-(trideuteriomethyl)-1,3-dioxolan-2-yl]ethanol (CID 10978132) is 2,2-dideuterio-1-(4-nitrophenyl)-2-[2-(trideuteriomethyl)-1,3-dioxolan-2-yl]ethanol.
What is the SMILES notation for 2,2-dideuterio-1-(4-nitrophenyl)-2-[2-(trideuteriomethyl)-1,3-dioxolan-2-yl]ethanol?
The canonical SMILES for 2,2-dideuterio-1-(4-nitrophenyl)-2-[2-(trideuteriomethyl)-1,3-dioxolan-2-yl]ethanol is [2H]C([2H])([2H])C1(C([2H])([2H])C(O)c2ccc([N+](=O)[O-])cc2)OCCO1.
What is the InChIKey of 2,2-dideuterio-1-(4-nitrophenyl)-2-[2-(trideuteriomethyl)-1,3-dioxolan-2-yl]ethanol?
The InChIKey is IXTPLQCGCFPWJX-QBMBECACSA-N. The full InChI is InChI=1S/C12H15NO5/c1-12(17-6-7-18-12)8-11(14)9-2-4-10(5-3-9)13(15)16/h2-5,11,14H,6-8H2,1H3/i1D3,8D2.
What are the key properties of 2,2-dideuterio-1-(4-nitrophenyl)-2-[2-(trideuteriomethyl)-1,3-dioxolan-2-yl]ethanol?
2,2-dideuterio-1-(4-nitrophenyl)-2-[2-(trideuteriomethyl)-1,3-dioxolan-2-yl]ethanol has a molecular weight of 258.28 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dideuterio-1-(4-nitrophenyl)-2-[2-(trideuteriomethyl)-1,3-dioxolan-2-yl]ethanol is sourced from PubChem (CID 10978132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).