2-bromo-4-methoxy-2-methylbutanenitrile

C6H10BrNO — CID 83090478

IUPAC2-bromo-4-methoxy-2-methylbutanenitrile
SMILESCOCCC(C)(Br)C#N
InChIInChI=1S/C6H10BrNO/c1-6(7,5-8)3-4-9-2/h3-4H2,1-2H3
InChIKeyUBJVLZAFKAIFRH-UHFFFAOYSA-N
MW192.06 g/mol
LogP1.70
Rot. Bonds3

About 2-bromo-4-methoxy-2-methylbutanenitrile

2-bromo-4-methoxy-2-methylbutanenitrile (PubChem CID 83090478) has the molecular formula C6H10BrNO and a molecular weight of 192.06 g/mol. Its IUPAC name is 2-bromo-4-methoxy-2-methylbutanenitrile.

Molecular Properties

Compound Name2-bromo-4-methoxy-2-methylbutanenitrile
PubChem CID83090478
Molecular FormulaC6H10BrNO
Molecular Weight192.06 g/mol
Exact Mass190.99
IUPAC Name2-bromo-4-methoxy-2-methylbutanenitrile
SMILESCOCCC(C)(Br)C#N
InChIInChI=1S/C6H10BrNO/c1-6(7,5-8)3-4-9-2/h3-4H2,1-2H3
InChIKeyUBJVLZAFKAIFRH-UHFFFAOYSA-N
XLogP1.70
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.06
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methoxy-2-methylbutanenitrile?
The IUPAC name of 2-bromo-4-methoxy-2-methylbutanenitrile (CID 83090478) is 2-bromo-4-methoxy-2-methylbutanenitrile.
What is the SMILES notation for 2-bromo-4-methoxy-2-methylbutanenitrile?
The canonical SMILES for 2-bromo-4-methoxy-2-methylbutanenitrile is COCCC(C)(Br)C#N.
What is the InChIKey of 2-bromo-4-methoxy-2-methylbutanenitrile?
The InChIKey is UBJVLZAFKAIFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrNO/c1-6(7,5-8)3-4-9-2/h3-4H2,1-2H3.
What are the key properties of 2-bromo-4-methoxy-2-methylbutanenitrile?
2-bromo-4-methoxy-2-methylbutanenitrile has a molecular weight of 192.06 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methoxy-2-methylbutanenitrile is sourced from PubChem (CID 83090478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).