2-bromo-3-methoxy-3-methylbutanenitrile

C6H10BrNO — CID 126999878

IUPAC2-bromo-3-methoxy-3-methylbutanenitrile
SMILESCOC(C)(C)C(Br)C#N
InChIInChI=1S/C6H10BrNO/c1-6(2,9-3)5(7)4-8/h5H,1-3H3
InChIKeyFIOHSYIXAAIWIC-UHFFFAOYSA-N
MW192.06 g/mol
LogP1.70
Rot. Bonds2

About 2-bromo-3-methoxy-3-methylbutanenitrile

2-bromo-3-methoxy-3-methylbutanenitrile (PubChem CID 126999878) has the molecular formula C6H10BrNO and a molecular weight of 192.06 g/mol. Its IUPAC name is 2-bromo-3-methoxy-3-methylbutanenitrile.

Molecular Properties

Compound Name2-bromo-3-methoxy-3-methylbutanenitrile
PubChem CID126999878
Molecular FormulaC6H10BrNO
Molecular Weight192.06 g/mol
Exact Mass190.99
IUPAC Name2-bromo-3-methoxy-3-methylbutanenitrile
SMILESCOC(C)(C)C(Br)C#N
InChIInChI=1S/C6H10BrNO/c1-6(2,9-3)5(7)4-8/h5H,1-3H3
InChIKeyFIOHSYIXAAIWIC-UHFFFAOYSA-N
XLogP1.70
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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-3-methoxy-3-methylbutanenitrile?
The IUPAC name of 2-bromo-3-methoxy-3-methylbutanenitrile (CID 126999878) is 2-bromo-3-methoxy-3-methylbutanenitrile.
What is the SMILES notation for 2-bromo-3-methoxy-3-methylbutanenitrile?
The canonical SMILES for 2-bromo-3-methoxy-3-methylbutanenitrile is COC(C)(C)C(Br)C#N.
What is the InChIKey of 2-bromo-3-methoxy-3-methylbutanenitrile?
The InChIKey is FIOHSYIXAAIWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrNO/c1-6(2,9-3)5(7)4-8/h5H,1-3H3.
What are the key properties of 2-bromo-3-methoxy-3-methylbutanenitrile?
2-bromo-3-methoxy-3-methylbutanenitrile has a molecular weight of 192.06 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methoxy-3-methylbutanenitrile is sourced from PubChem (CID 126999878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).