2-propoxyethyl nitrite

C5H11NO3 — CID 19016666

IUPAC2-propoxyethyl nitrite
SMILESCCCOCCON=O
InChIInChI=1S/C5H11NO3/c1-2-3-8-4-5-9-6-7/h2-5H2,1H3
InChIKeyCPCYUIQFFBWFKF-UHFFFAOYSA-N
MW133.15 g/mol
LogP1.11
Rot. Bonds6

About 2-propoxyethyl nitrite

2-propoxyethyl nitrite (PubChem CID 19016666) has the molecular formula C5H11NO3 and a molecular weight of 133.15 g/mol. Its IUPAC name is 2-propoxyethyl nitrite.

Molecular Properties

Compound Name2-propoxyethyl nitrite
PubChem CID19016666
Molecular FormulaC5H11NO3
Molecular Weight133.15 g/mol
Exact Mass133.07
IUPAC Name2-propoxyethyl nitrite
SMILESCCCOCCON=O
InChIInChI=1S/C5H11NO3/c1-2-3-8-4-5-9-6-7/h2-5H2,1H3
InChIKeyCPCYUIQFFBWFKF-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 2-propoxyethyl nitrite?
The IUPAC name of 2-propoxyethyl nitrite (CID 19016666) is 2-propoxyethyl nitrite.
What is the SMILES notation for 2-propoxyethyl nitrite?
The canonical SMILES for 2-propoxyethyl nitrite is CCCOCCON=O.
What is the InChIKey of 2-propoxyethyl nitrite?
The InChIKey is CPCYUIQFFBWFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3/c1-2-3-8-4-5-9-6-7/h2-5H2,1H3.
What are the key properties of 2-propoxyethyl nitrite?
2-propoxyethyl 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 2-propoxyethyl nitrite is sourced from PubChem (CID 19016666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).