2-bromo-3,3-dimethylbutanamide

C6H12BrNO — CID 3015203

IUPAC2-bromo-3,3-dimethylbutanamide
SMILESCC(C)(C)C(Br)C(N)=O
InChIInChI=1S/C6H12BrNO/c1-6(2,3)4(7)5(8)9/h4H,1-3H3,(H2,8,9)
InChIKeyPLXPZSSUCGOIHP-UHFFFAOYSA-N
MW194.07 g/mol
LogP1.28
Rot. Bonds1

About 2-bromo-3,3-dimethylbutanamide

2-bromo-3,3-dimethylbutanamide (PubChem CID 3015203) has the molecular formula C6H12BrNO and a molecular weight of 194.07 g/mol. Its IUPAC name is 2-bromo-3,3-dimethylbutanamide.

Molecular Properties

Compound Name2-bromo-3,3-dimethylbutanamide
PubChem CID3015203
Molecular FormulaC6H12BrNO
Molecular Weight194.07 g/mol
Exact Mass193.01
IUPAC Name2-bromo-3,3-dimethylbutanamide
SMILESCC(C)(C)C(Br)C(N)=O
InChIInChI=1S/C6H12BrNO/c1-6(2,3)4(7)5(8)9/h4H,1-3H3,(H2,8,9)
InChIKeyPLXPZSSUCGOIHP-UHFFFAOYSA-N
XLogP1.28
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.07
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-3,3-dimethylbutanamide?
The IUPAC name of 2-bromo-3,3-dimethylbutanamide (CID 3015203) is 2-bromo-3,3-dimethylbutanamide.
What is the SMILES notation for 2-bromo-3,3-dimethylbutanamide?
The canonical SMILES for 2-bromo-3,3-dimethylbutanamide is CC(C)(C)C(Br)C(N)=O.
What is the InChIKey of 2-bromo-3,3-dimethylbutanamide?
The InChIKey is PLXPZSSUCGOIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BrNO/c1-6(2,3)4(7)5(8)9/h4H,1-3H3,(H2,8,9).
What are the key properties of 2-bromo-3,3-dimethylbutanamide?
2-bromo-3,3-dimethylbutanamide has a molecular weight of 194.07 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,3-dimethylbutanamide is sourced from PubChem (CID 3015203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).