1-[(1S,3R)-3-bromo-2,2-dimethylcyclopropyl]propan-2-one

C8H13BrO — CID 130763704

IUPAC1-[(1S,3R)-3-bromo-2,2-dimethylcyclopropyl]propan-2-one
SMILESCC(=O)C[C@@H]1[C@@H](Br)C1(C)C
InChIInChI=1S/C8H13BrO/c1-5(10)4-6-7(9)8(6,2)3/h6-7H,4H2,1-3H3/t6-,7-/m1/s1
InChIKeyGOEXTKMBVSFYMK-RNFRBKRXSA-N
MW205.09 g/mol
LogP2.38
Rot. Bonds2

About 1-[(1S,3R)-3-bromo-2,2-dimethylcyclopropyl]propan-2-one

1-[(1S,3R)-3-bromo-2,2-dimethylcyclopropyl]propan-2-one (PubChem CID 130763704) has the molecular formula C8H13BrO and a molecular weight of 205.09 g/mol. Its IUPAC name is 1-[(1S,3R)-3-bromo-2,2-dimethylcyclopropyl]propan-2-one.

Molecular Properties

Compound Name1-[(1S,3R)-3-bromo-2,2-dimethylcyclopropyl]propan-2-one
PubChem CID130763704
Molecular FormulaC8H13BrO
Molecular Weight205.09 g/mol
Exact Mass204.01
IUPAC Name1-[(1S,3R)-3-bromo-2,2-dimethylcyclopropyl]propan-2-one
SMILESCC(=O)C[C@@H]1[C@@H](Br)C1(C)C
InChIInChI=1S/C8H13BrO/c1-5(10)4-6-7(9)8(6,2)3/h6-7H,4H2,1-3H3/t6-,7-/m1/s1
InChIKeyGOEXTKMBVSFYMK-RNFRBKRXSA-N
XLogP2.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.09
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(1S,3R)-3-bromo-2,2-dimethylcyclopropyl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetaldehyde
CID 10888310
methyl 2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetate
CID 736113
1-[3-(2-hydroxy-2-methylpropyl)-2,2-dimethylcyclopropyl]propan-2-one
CID 13461989
1-[3-[(E)-2-methoxyethenyl]-2,2-dimethylcyclopropyl]propan-2-one
CID 23451681
[(E)-2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]ethenyl] acetate
CID 11052913
4-[(1R,3S)-3-(bromomethyl)-2,2-dimethylcyclopropyl]butan-2-one
CID 125492862
cis-(1S,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carbaldehyde
CID 12835794
1-dispiro[2.0.24.13]heptan-7-ylpropan-2-one
CID 158129773
trans-(1R,3S)-3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 15559668
methyl 3-bromo-2,2-dimethylcyclopropane-1-carboxylate
CID 549186
trans-(1R,2R)-1-methyl-2-(2-oxopropyl)cyclohexane-1-carbaldehyde
CID 131122718
1-(1,5,5-trimethylpyrrolidin-2-yl)propan-2-one
CID 130027677

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-bromo-2,2-dimethylcyclopropyl]propan-2-one?
The IUPAC name of 1-[(1S,3R)-3-bromo-2,2-dimethylcyclopropyl]propan-2-one (CID 130763704) is 1-[(1S,3R)-3-bromo-2,2-dimethylcyclopropyl]propan-2-one.
What is the SMILES notation for 1-[(1S,3R)-3-bromo-2,2-dimethylcyclopropyl]propan-2-one?
The canonical SMILES for 1-[(1S,3R)-3-bromo-2,2-dimethylcyclopropyl]propan-2-one is CC(=O)C[C@@H]1[C@@H](Br)C1(C)C.
What is the InChIKey of 1-[(1S,3R)-3-bromo-2,2-dimethylcyclopropyl]propan-2-one?
The InChIKey is GOEXTKMBVSFYMK-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H13BrO/c1-5(10)4-6-7(9)8(6,2)3/h6-7H,4H2,1-3H3/t6-,7-/m1/s1.
What are the key properties of 1-[(1S,3R)-3-bromo-2,2-dimethylcyclopropyl]propan-2-one?
1-[(1S,3R)-3-bromo-2,2-dimethylcyclopropyl]propan-2-one has a molecular weight of 205.09 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-bromo-2,2-dimethylcyclopropyl]propan-2-one is sourced from PubChem (CID 130763704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).