propoxy nitrate

C3H7NO4 — CID 86004454

IUPACpropoxy nitrate
SMILESCCCOO[N+](=O)[O-]
InChIInChI=1S/C3H7NO4/c1-2-3-7-8-4(5)6/h2-3H2,1H3
InChIKeyOCRSINPZRVZVAL-UHFFFAOYSA-N
MW121.09 g/mol
LogP0.54
Rot. Bonds4

About propoxy nitrate

propoxy nitrate (PubChem CID 86004454) has the molecular formula C3H7NO4 and a molecular weight of 121.09 g/mol. Its IUPAC name is propoxy nitrate.

Molecular Properties

Compound Namepropoxy nitrate
PubChem CID86004454
Molecular FormulaC3H7NO4
Molecular Weight121.09 g/mol
Exact Mass121.04
IUPAC Namepropoxy nitrate
SMILESCCCOO[N+](=O)[O-]
InChIInChI=1S/C3H7NO4/c1-2-3-7-8-4(5)6/h2-3H2,1H3
InChIKeyOCRSINPZRVZVAL-UHFFFAOYSA-N
XLogP0.54
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.09
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propoxy nitrate?
The IUPAC name of propoxy nitrate (CID 86004454) is propoxy nitrate.
What is the SMILES notation for propoxy nitrate?
The canonical SMILES for propoxy nitrate is CCCOO[N+](=O)[O-].
What is the InChIKey of propoxy nitrate?
The InChIKey is OCRSINPZRVZVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO4/c1-2-3-7-8-4(5)6/h2-3H2,1H3.
What are the key properties of propoxy nitrate?
propoxy nitrate has a molecular weight of 121.09 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propoxy nitrate is sourced from PubChem (CID 86004454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).