1-bromo-1,1-dideuteriopropan-2-one

C3H5BrO — CID 161368920

IUPAC1-bromo-1,1-dideuteriopropan-2-one
SMILES[2H]C([2H])(Br)C(C)=O
InChIInChI=1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3/i2D2
InChIKeyVQFAIAKCILWQPZ-CBTSVUPCSA-N
MW138.99 g/mol
LogP0.97
Rot. Bonds1

About 1-bromo-1,1-dideuteriopropan-2-one

1-bromo-1,1-dideuteriopropan-2-one (PubChem CID 161368920) has the molecular formula C3H5BrO and a molecular weight of 138.99 g/mol. Its IUPAC name is 1-bromo-1,1-dideuteriopropan-2-one.

Molecular Properties

Compound Name1-bromo-1,1-dideuteriopropan-2-one
PubChem CID161368920
Molecular FormulaC3H5BrO
Molecular Weight138.99 g/mol
Exact Mass137.96
IUPAC Name1-bromo-1,1-dideuteriopropan-2-one
SMILES[2H]C([2H])(Br)C(C)=O
InChIInChI=1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3/i2D2
InChIKeyVQFAIAKCILWQPZ-CBTSVUPCSA-N
XLogP0.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.99
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromopropan-2-one;ethane
CID 171800976
1-bromopropan-2-one;hydrofluoride
CID 159011031
3-deuteriobutan-2-one
CID 159540848
3-deuteriobutan-2-one;propane
CID 158792015
ethane;tris(pentane-2,4-dione)
CID 158826280
butan-2-one;ethane
CID 158905935
butan-2-one;ethane;propane
CID 169173049
butan-2-one;ethane;methanamine
CID 172563476
hexane-2,5-dione
CID 8035
Lithium pentane-2,4-dione
CID 86735745
4-deuteriohexan-2-one
CID 59118879
oxo(2-oxopropyl)phosphanium
CID 173101153

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1,1-dideuteriopropan-2-one?
The IUPAC name of 1-bromo-1,1-dideuteriopropan-2-one (CID 161368920) is 1-bromo-1,1-dideuteriopropan-2-one.
What is the SMILES notation for 1-bromo-1,1-dideuteriopropan-2-one?
The canonical SMILES for 1-bromo-1,1-dideuteriopropan-2-one is [2H]C([2H])(Br)C(C)=O.
What is the InChIKey of 1-bromo-1,1-dideuteriopropan-2-one?
The InChIKey is VQFAIAKCILWQPZ-CBTSVUPCSA-N. The full InChI is InChI=1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3/i2D2.
What are the key properties of 1-bromo-1,1-dideuteriopropan-2-one?
1-bromo-1,1-dideuteriopropan-2-one has a molecular weight of 138.99 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1,1-dideuteriopropan-2-one is sourced from PubChem (CID 161368920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).