3-bromo-2,2-dimethylbutane

C6H13Br — CID 58223256

IUPAC3-bromo-2,2-dimethylbutane
SMILESCC(Br)C(C)(C)C
InChIInChI=1S/C6H13Br/c1-5(7)6(2,3)4/h5H,1-4H3
InChIKeyDGTGXWOFOTZORM-UHFFFAOYSA-N
MW165.07 g/mol
LogP2.82
Rot. Bonds

About 3-bromo-2,2-dimethylbutane

3-bromo-2,2-dimethylbutane (PubChem CID 58223256) has the molecular formula C6H13Br and a molecular weight of 165.07 g/mol. Its IUPAC name is 3-bromo-2,2-dimethylbutane.

Molecular Properties

Compound Name3-bromo-2,2-dimethylbutane
PubChem CID58223256
Molecular FormulaC6H13Br
Molecular Weight165.07 g/mol
Exact Mass164.02
IUPAC Name3-bromo-2,2-dimethylbutane
SMILESCC(Br)C(C)(C)C
InChIInChI=1S/C6H13Br/c1-5(7)6(2,3)4/h5H,1-4H3
InChIKeyDGTGXWOFOTZORM-UHFFFAOYSA-N
XLogP2.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.07
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 3-bromo-2,2-dimethylbutane?
The IUPAC name of 3-bromo-2,2-dimethylbutane (CID 58223256) is 3-bromo-2,2-dimethylbutane.
What is the SMILES notation for 3-bromo-2,2-dimethylbutane?
The canonical SMILES for 3-bromo-2,2-dimethylbutane is CC(Br)C(C)(C)C.
What is the InChIKey of 3-bromo-2,2-dimethylbutane?
The InChIKey is DGTGXWOFOTZORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13Br/c1-5(7)6(2,3)4/h5H,1-4H3.
What are the key properties of 3-bromo-2,2-dimethylbutane?
3-bromo-2,2-dimethylbutane has a molecular weight of 165.07 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,2-dimethylbutane is sourced from PubChem (CID 58223256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).