1-deuteriobutyl nitrite

C4H9NO2 — CID 154638986

IUPAC1-deuteriobutyl nitrite
SMILES[2H]C(CCC)ON=O
InChIInChI=1S/C4H9NO2/c1-2-3-4-7-5-6/h2-4H2,1H3/i4D
InChIKeyJQJPBYFTQAANLE-QYKNYGDISA-N
MW104.13 g/mol
LogP1.48
Rot. Bonds4

About 1-deuteriobutyl nitrite

1-deuteriobutyl nitrite (PubChem CID 154638986) has the molecular formula C4H9NO2 and a molecular weight of 104.13 g/mol. Its IUPAC name is 1-deuteriobutyl nitrite.

Molecular Properties

Compound Name1-deuteriobutyl nitrite
PubChem CID154638986
Molecular FormulaC4H9NO2
Molecular Weight104.13 g/mol
Exact Mass104.07
IUPAC Name1-deuteriobutyl nitrite
SMILES[2H]C(CCC)ON=O
InChIInChI=1S/C4H9NO2/c1-2-3-4-7-5-6/h2-4H2,1H3/i4D
InChIKeyJQJPBYFTQAANLE-QYKNYGDISA-N
XLogP1.48
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.13
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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decane;ruthenium
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azane;1-nitrosopentane
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3-deuteriooctanal
CID 91365100

Frequently Asked Questions

What is the IUPAC name of 1-deuteriobutyl nitrite?
The IUPAC name of 1-deuteriobutyl nitrite (CID 154638986) is 1-deuteriobutyl nitrite.
What is the SMILES notation for 1-deuteriobutyl nitrite?
The canonical SMILES for 1-deuteriobutyl nitrite is [2H]C(CCC)ON=O.
What is the InChIKey of 1-deuteriobutyl nitrite?
The InChIKey is JQJPBYFTQAANLE-QYKNYGDISA-N. The full InChI is InChI=1S/C4H9NO2/c1-2-3-4-7-5-6/h2-4H2,1H3/i4D.
What are the key properties of 1-deuteriobutyl nitrite?
1-deuteriobutyl nitrite has a molecular weight of 104.13 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuteriobutyl nitrite is sourced from PubChem (CID 154638986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).