3-ethoxypropyl nitrite

C5H11NO3 — CID 119096169

IUPAC3-ethoxypropyl nitrite
SMILESCCOCCCON=O
InChIInChI=1S/C5H11NO3/c1-2-8-4-3-5-9-6-7/h2-5H2,1H3
InChIKeyHTDYAUDLTIPGEI-UHFFFAOYSA-N
MW133.15 g/mol
LogP1.11
Rot. Bonds6

About 3-ethoxypropyl nitrite

3-ethoxypropyl nitrite (PubChem CID 119096169) has the molecular formula C5H11NO3 and a molecular weight of 133.15 g/mol. Its IUPAC name is 3-ethoxypropyl nitrite.

Molecular Properties

Compound Name3-ethoxypropyl nitrite
PubChem CID119096169
Molecular FormulaC5H11NO3
Molecular Weight133.15 g/mol
Exact Mass133.07
IUPAC Name3-ethoxypropyl nitrite
SMILESCCOCCCON=O
InChIInChI=1S/C5H11NO3/c1-2-8-4-3-5-9-6-7/h2-5H2,1H3
InChIKeyHTDYAUDLTIPGEI-UHFFFAOYSA-N
XLogP1.11
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 3-ethoxypropyl nitrite?
The IUPAC name of 3-ethoxypropyl nitrite (CID 119096169) is 3-ethoxypropyl nitrite.
What is the SMILES notation for 3-ethoxypropyl nitrite?
The canonical SMILES for 3-ethoxypropyl nitrite is CCOCCCON=O.
What is the InChIKey of 3-ethoxypropyl nitrite?
The InChIKey is HTDYAUDLTIPGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3/c1-2-8-4-3-5-9-6-7/h2-5H2,1H3.
What are the key properties of 3-ethoxypropyl nitrite?
3-ethoxypropyl nitrite has a molecular weight of 133.15 g/mol, XLogP of 1.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxypropyl nitrite is sourced from PubChem (CID 119096169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).