2-bromo-1-(3,3-dimethylcyclohexyl)ethanone

C10H17BrO — CID 167717810

IUPAC2-bromo-1-(3,3-dimethylcyclohexyl)ethanone
SMILESCC1(C)CCCC(C(=O)CBr)C1
InChIInChI=1S/C10H17BrO/c1-10(2)5-3-4-8(6-10)9(12)7-11/h8H,3-7H2,1-2H3
InChIKeyBRJJBOFXSUCINY-UHFFFAOYSA-N
MW233.15 g/mol
LogP3.17
Rot. Bonds2

About 2-bromo-1-(3,3-dimethylcyclohexyl)ethanone

2-bromo-1-(3,3-dimethylcyclohexyl)ethanone (PubChem CID 167717810) has the molecular formula C10H17BrO and a molecular weight of 233.15 g/mol. Its IUPAC name is 2-bromo-1-(3,3-dimethylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(3,3-dimethylcyclohexyl)ethanone
PubChem CID167717810
Molecular FormulaC10H17BrO
Molecular Weight233.15 g/mol
Exact Mass232.05
IUPAC Name2-bromo-1-(3,3-dimethylcyclohexyl)ethanone
SMILESCC1(C)CCCC(C(=O)CBr)C1
InChIInChI=1S/C10H17BrO/c1-10(2)5-3-4-8(6-10)9(12)7-11/h8H,3-7H2,1-2H3
InChIKeyBRJJBOFXSUCINY-UHFFFAOYSA-N
XLogP3.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.15
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-1-(3,3-dimethylcyclohexyl)ethanone 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

Bromomethyl tricyclo[3.3.1.13,7]dec-1-yl ketone
CID 197820
1-(3,3-Dimethylcyclohexyl)ethanone
CID 91388
Cyclohexanone, 2-ethyl-4,4-dimethyl-
CID 11126487
1-(1-Adamantyl)-2-bromopropan-1-one
CID 2769945
2-Bromo-1-cyclohexylpropan-1-one
CID 13664015
6-Bromo-2,2-dimethylcyclohexan-1-one
CID 313129
2-Bromo-1-cyclohexylethanone
CID 11160027
2-Bromo-3,3,5,5-tetramethylcyclohexan-1-one
CID 74040486
2-Bromo-1-(1-methylcyclohexyl)ethan-1-one
CID 21475011
2-Bromo-1-(3-methylcyclohexyl)ethan-1-one
CID 45081175
Cyclohexanone, 2-bromo-4-(1,1-dimethylethyl)-
CID 11586691
2-Bromo-1-{spiro[2.5]octan-6-yl}ethan-1-one
CID 165991570

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3,3-dimethylcyclohexyl)ethanone?
The IUPAC name of 2-bromo-1-(3,3-dimethylcyclohexyl)ethanone (CID 167717810) is 2-bromo-1-(3,3-dimethylcyclohexyl)ethanone.
What is the SMILES notation for 2-bromo-1-(3,3-dimethylcyclohexyl)ethanone?
The canonical SMILES for 2-bromo-1-(3,3-dimethylcyclohexyl)ethanone is CC1(C)CCCC(C(=O)CBr)C1.
What is the InChIKey of 2-bromo-1-(3,3-dimethylcyclohexyl)ethanone?
The InChIKey is BRJJBOFXSUCINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrO/c1-10(2)5-3-4-8(6-10)9(12)7-11/h8H,3-7H2,1-2H3.
What are the key properties of 2-bromo-1-(3,3-dimethylcyclohexyl)ethanone?
2-bromo-1-(3,3-dimethylcyclohexyl)ethanone has a molecular weight of 233.15 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3,3-dimethylcyclohexyl)ethanone is sourced from PubChem (CID 167717810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).