ethanol;methyl nitrite

C3H9NO3 — CID 87311807

IUPACethanol;methyl nitrite
SMILESCCO.CON=O
InChIInChI=1S/C2H6O.CH3NO2/c1-2-3;1-4-2-3/h3H,2H2,1H3;1H3
InChIKeyFOXWRBPWQIWOQJ-UHFFFAOYSA-N
MW107.11 g/mol
LogP0.31
Rot. Bonds1

About ethanol;methyl nitrite

ethanol;methyl nitrite (PubChem CID 87311807) has the molecular formula C3H9NO3 and a molecular weight of 107.11 g/mol. Its IUPAC name is ethanol;methyl nitrite.

Molecular Properties

Compound Nameethanol;methyl nitrite
PubChem CID87311807
Molecular FormulaC3H9NO3
Molecular Weight107.11 g/mol
Exact Mass107.06
IUPAC Nameethanol;methyl nitrite
SMILESCCO.CON=O
InChIInChI=1S/C2H6O.CH3NO2/c1-2-3;1-4-2-3/h3H,2H2,1H3;1H3
InChIKeyFOXWRBPWQIWOQJ-UHFFFAOYSA-N
XLogP0.31
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.11
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethanol;methyl nitrite?
The IUPAC name of ethanol;methyl nitrite (CID 87311807) is ethanol;methyl nitrite.
What is the SMILES notation for ethanol;methyl nitrite?
The canonical SMILES for ethanol;methyl nitrite is CCO.CON=O.
What is the InChIKey of ethanol;methyl nitrite?
The InChIKey is FOXWRBPWQIWOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O.CH3NO2/c1-2-3;1-4-2-3/h3H,2H2,1H3;1H3.
What are the key properties of ethanol;methyl nitrite?
ethanol;methyl nitrite has a molecular weight of 107.11 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;methyl nitrite is sourced from PubChem (CID 87311807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).