2,2-dideuterio-2-nitroethanol

C2H5NO3 — CID 177429498

IUPAC2,2-dideuterio-2-nitroethanol
SMILES[2H]C([2H])(CO)[N+](=O)[O-]
InChIInChI=1S/C2H5NO3/c4-2-1-3(5)6/h4H,1-2H2/i1D2
InChIKeyKIPMDPDAFINLIV-DICFDUPASA-N
MW93.08 g/mol
LogP-0.74
Rot. Bonds2

About 2,2-dideuterio-2-nitroethanol

2,2-dideuterio-2-nitroethanol (PubChem CID 177429498) has the molecular formula C2H5NO3 and a molecular weight of 93.08 g/mol. Its IUPAC name is 2,2-dideuterio-2-nitroethanol.

Molecular Properties

Compound Name2,2-dideuterio-2-nitroethanol
PubChem CID177429498
Molecular FormulaC2H5NO3
Molecular Weight93.08 g/mol
Exact Mass93.04
IUPAC Name2,2-dideuterio-2-nitroethanol
SMILES[2H]C([2H])(CO)[N+](=O)[O-]
InChIInChI=1S/C2H5NO3/c4-2-1-3(5)6/h4H,1-2H2/i1D2
InChIKeyKIPMDPDAFINLIV-DICFDUPASA-N
XLogP-0.74
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50093.08
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

silver;ethane-1,2-diol;nitrate
CID 87126324
CID 175902819
CID 175902819
bismuth;ethane-1,2-diol;trinitrate;pentahydrate
CID 158381527
azane;ethane-1,2-diol;europium(3+);trinitrate;hydrate
CID 174777974
2-aminoethanol;bis(nitric acid)
CID 22257240
silver;2-aminoethanol;nitrate
CID 86737465
azanium;ethanol;nitrate
CID 172727764
sodium;2-[bis(2-hydroxyethyl)amino]ethanol;nitrate
CID 159119713
[(2R,3S)-2,3,4-trihydroxybutyl] nitrate
CID 142732843
2-amino-2-(hydroxymethyl)propane-1,3-diol;2-nitroethanol
CID 87307644
sodium 1-nitropropane-1,3-diol
CID 23690969
aluminum;butan-1-ol;trinitrate
CID 174555248

Frequently Asked Questions

What is the IUPAC name of 2,2-dideuterio-2-nitroethanol?
The IUPAC name of 2,2-dideuterio-2-nitroethanol (CID 177429498) is 2,2-dideuterio-2-nitroethanol.
What is the SMILES notation for 2,2-dideuterio-2-nitroethanol?
The canonical SMILES for 2,2-dideuterio-2-nitroethanol is [2H]C([2H])(CO)[N+](=O)[O-].
What is the InChIKey of 2,2-dideuterio-2-nitroethanol?
The InChIKey is KIPMDPDAFINLIV-DICFDUPASA-N. The full InChI is InChI=1S/C2H5NO3/c4-2-1-3(5)6/h4H,1-2H2/i1D2.
What are the key properties of 2,2-dideuterio-2-nitroethanol?
2,2-dideuterio-2-nitroethanol has a molecular weight of 93.08 g/mol, XLogP of -0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dideuterio-2-nitroethanol is sourced from PubChem (CID 177429498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).