3,3-dimethylbutyl nitrite

C6H13NO2 — CID 71356683

IUPAC3,3-dimethylbutyl nitrite
SMILESCC(C)(C)CCON=O
InChIInChI=1S/C6H13NO2/c1-6(2,3)4-5-9-7-8/h4-5H2,1-3H3
InChIKeyQOBYXWJFHUFUFL-UHFFFAOYSA-N
MW131.17 g/mol
LogP2.12
Rot. Bonds3

About 3,3-dimethylbutyl nitrite

3,3-dimethylbutyl nitrite (PubChem CID 71356683) has the molecular formula C6H13NO2 and a molecular weight of 131.17 g/mol. Its IUPAC name is 3,3-dimethylbutyl nitrite.

Molecular Properties

Compound Name3,3-dimethylbutyl nitrite
PubChem CID71356683
Molecular FormulaC6H13NO2
Molecular Weight131.17 g/mol
Exact Mass131.09
IUPAC Name3,3-dimethylbutyl nitrite
SMILESCC(C)(C)CCON=O
InChIInChI=1S/C6H13NO2/c1-6(2,3)4-5-9-7-8/h4-5H2,1-3H3
InChIKeyQOBYXWJFHUFUFL-UHFFFAOYSA-N
XLogP2.12
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.17
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3,3-dimethylbutyl nitrite?
The IUPAC name of 3,3-dimethylbutyl nitrite (CID 71356683) is 3,3-dimethylbutyl nitrite.
What is the SMILES notation for 3,3-dimethylbutyl nitrite?
The canonical SMILES for 3,3-dimethylbutyl nitrite is CC(C)(C)CCON=O.
What is the InChIKey of 3,3-dimethylbutyl nitrite?
The InChIKey is QOBYXWJFHUFUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2/c1-6(2,3)4-5-9-7-8/h4-5H2,1-3H3.
What are the key properties of 3,3-dimethylbutyl nitrite?
3,3-dimethylbutyl nitrite has a molecular weight of 131.17 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl nitrite is sourced from PubChem (CID 71356683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).