2-butoxyethyl nitrite

C6H13NO3 — CID 19016698

IUPAC2-butoxyethyl nitrite
SMILESCCCCOCCON=O
InChIInChI=1S/C6H13NO3/c1-2-3-4-9-5-6-10-7-8/h2-6H2,1H3
InChIKeyGUPPJWOWRLWBBF-UHFFFAOYSA-N
MW147.17 g/mol
LogP1.50
Rot. Bonds7

About 2-butoxyethyl nitrite

2-butoxyethyl nitrite (PubChem CID 19016698) has the molecular formula C6H13NO3 and a molecular weight of 147.17 g/mol. Its IUPAC name is 2-butoxyethyl nitrite.

Molecular Properties

Compound Name2-butoxyethyl nitrite
PubChem CID19016698
Molecular FormulaC6H13NO3
Molecular Weight147.17 g/mol
Exact Mass147.09
IUPAC Name2-butoxyethyl nitrite
SMILESCCCCOCCON=O
InChIInChI=1S/C6H13NO3/c1-2-3-4-9-5-6-10-7-8/h2-6H2,1H3
InChIKeyGUPPJWOWRLWBBF-UHFFFAOYSA-N
XLogP1.50
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.17
LogP ≤ 51.50
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-butoxyethyl nitrite?
The IUPAC name of 2-butoxyethyl nitrite (CID 19016698) is 2-butoxyethyl nitrite.
What is the SMILES notation for 2-butoxyethyl nitrite?
The canonical SMILES for 2-butoxyethyl nitrite is CCCCOCCON=O.
What is the InChIKey of 2-butoxyethyl nitrite?
The InChIKey is GUPPJWOWRLWBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3/c1-2-3-4-9-5-6-10-7-8/h2-6H2,1H3.
What are the key properties of 2-butoxyethyl nitrite?
2-butoxyethyl nitrite has a molecular weight of 147.17 g/mol, XLogP of 1.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl nitrite is sourced from PubChem (CID 19016698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).