azane;1-nitroethanol

C2H8N2O3 — CID 88789428

IUPACazane;1-nitroethanol
SMILESCC(O)[N+](=O)[O-].N
InChIInChI=1S/C2H5NO3.H3N/c1-2(4)3(5)6;/h2,4H,1H3;1H3
InChIKeyOTFAUBUKSIHQHJ-UHFFFAOYSA-N
MW108.10 g/mol
LogP-0.24
Rot. Bonds1

About azane;1-nitroethanol

azane;1-nitroethanol (PubChem CID 88789428) has the molecular formula C2H8N2O3 and a molecular weight of 108.10 g/mol. Its IUPAC name is azane;1-nitroethanol.

Molecular Properties

Compound Nameazane;1-nitroethanol
PubChem CID88789428
Molecular FormulaC2H8N2O3
Molecular Weight108.10 g/mol
Exact Mass108.05
IUPAC Nameazane;1-nitroethanol
SMILESCC(O)[N+](=O)[O-].N
InChIInChI=1S/C2H5NO3.H3N/c1-2(4)3(5)6;/h2,4H,1H3;1H3
InChIKeyOTFAUBUKSIHQHJ-UHFFFAOYSA-N
XLogP-0.24
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.10
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

copper 1-nitroethanol
CID 87244389
(2R)-3-nitrobutan-2-ol
CID 57132293
magnesium;propan-2-ol;dinitrate
CID 172773063
sodium;propane-1,2-diol;nitrate
CID 174898627
propane-1,2-diol;yttrium(3+);trinitrate
CID 172735884
1-aminoethanol;bis(nitric acid)
CID 173099484
(2R)-3-nitropentan-2-ol
CID 57147135
[(2R)-2-hydroxypropyl] nitrate
CID 123944306
2-hydroxy-3-nitrobutanoic acid
CID 55299089
2-methylbutane;nitric acid
CID 158412732
2-methyl-3-nitrobutane
CID 13185641
potassium 1-nitroethanolate
CID 101085217

Frequently Asked Questions

What is the IUPAC name of azane;1-nitroethanol?
The IUPAC name of azane;1-nitroethanol (CID 88789428) is azane;1-nitroethanol.
What is the SMILES notation for azane;1-nitroethanol?
The canonical SMILES for azane;1-nitroethanol is CC(O)[N+](=O)[O-].N.
What is the InChIKey of azane;1-nitroethanol?
The InChIKey is OTFAUBUKSIHQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5NO3.H3N/c1-2(4)3(5)6;/h2,4H,1H3;1H3.
What are the key properties of azane;1-nitroethanol?
azane;1-nitroethanol has a molecular weight of 108.10 g/mol, XLogP of -0.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-nitroethanol is sourced from PubChem (CID 88789428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).