ethanol;methyl nitrate

C3H9NO4 — CID 87311726

IUPACethanol;methyl nitrate
SMILESCCO.CO[N+](=O)[O-]
InChIInChI=1S/C2H6O.CH3NO3/c1-2-3;1-5-2(3)4/h3H,2H2,1H3;1H3
InChIKeyVNOKPHHKDNEVMJ-UHFFFAOYSA-N
MW123.11 g/mol
LogP-0.18
Rot. Bonds1

About ethanol;methyl nitrate

ethanol;methyl nitrate (PubChem CID 87311726) has the molecular formula C3H9NO4 and a molecular weight of 123.11 g/mol. Its IUPAC name is ethanol;methyl nitrate.

Molecular Properties

Compound Nameethanol;methyl nitrate
PubChem CID87311726
Molecular FormulaC3H9NO4
Molecular Weight123.11 g/mol
Exact Mass123.05
IUPAC Nameethanol;methyl nitrate
SMILESCCO.CO[N+](=O)[O-]
InChIInChI=1S/C2H6O.CH3NO3/c1-2-3;1-5-2(3)4/h3H,2H2,1H3;1H3
InChIKeyVNOKPHHKDNEVMJ-UHFFFAOYSA-N
XLogP-0.18
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.11
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of ethanol;methyl nitrate?
The IUPAC name of ethanol;methyl nitrate (CID 87311726) is ethanol;methyl nitrate.
What is the SMILES notation for ethanol;methyl nitrate?
The canonical SMILES for ethanol;methyl nitrate is CCO.CO[N+](=O)[O-].
What is the InChIKey of ethanol;methyl nitrate?
The InChIKey is VNOKPHHKDNEVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O.CH3NO3/c1-2-3;1-5-2(3)4/h3H,2H2,1H3;1H3.
What are the key properties of ethanol;methyl nitrate?
ethanol;methyl nitrate has a molecular weight of 123.11 g/mol, XLogP of -0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;methyl nitrate is sourced from PubChem (CID 87311726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).