2-bromo-1-[(1R,2R)-2-methylcyclohexyl]ethanone

C9H15BrO — CID 93494508

IUPAC2-bromo-1-[(1R,2R)-2-methylcyclohexyl]ethanone
SMILESC[C@@H]1CCCC[C@H]1C(=O)CBr
InChIInChI=1S/C9H15BrO/c1-7-4-2-3-5-8(7)9(11)6-10/h7-8H,2-6H2,1H3/t7-,8-/m1/s1
InChIKeyYBNDUMHJNRWGBF-HTQZYQBOSA-N
MW219.12 g/mol
LogP2.78
Rot. Bonds2

About 2-bromo-1-[(1R,2R)-2-methylcyclohexyl]ethanone

2-bromo-1-[(1R,2R)-2-methylcyclohexyl]ethanone (PubChem CID 93494508) has the molecular formula C9H15BrO and a molecular weight of 219.12 g/mol. Its IUPAC name is 2-bromo-1-[(1R,2R)-2-methylcyclohexyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[(1R,2R)-2-methylcyclohexyl]ethanone
PubChem CID93494508
Molecular FormulaC9H15BrO
Molecular Weight219.12 g/mol
Exact Mass218.03
IUPAC Name2-bromo-1-[(1R,2R)-2-methylcyclohexyl]ethanone
SMILESC[C@@H]1CCCC[C@H]1C(=O)CBr
InChIInChI=1S/C9H15BrO/c1-7-4-2-3-5-8(7)9(11)6-10/h7-8H,2-6H2,1H3/t7-,8-/m1/s1
InChIKeyYBNDUMHJNRWGBF-HTQZYQBOSA-N
XLogP2.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.12
LogP ≤ 52.78
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-(2-methylcyclopentyl)propan-1-one
CID 12930148
(1S)-2-methylcyclohexane-1-carboxylic acid
CID 89206969
2-methylcyclohexane-1-carboxylic acid;dihydrochloride
CID 90238967
2-methylcyclooctane-1-carboxylic acid
CID 21039885
N-[2-(2-bromoacetyl)cyclohexyl]acetamide
CID 104701398
ethane;(2-methylcyclohexanecarbonyl)oxymethyl 2-methylcyclohexane-1-carboxylate
CID 91131520
1-(2-methylcyclopentyl)hexan-1-one
CID 107186773
cadmium(2+);bis(2-methylcyclohexane-1-carboxylate)
CID 22603924
1-(2-methylcyclopentyl)heptan-1-one
CID 107186756
1-(2-methylcyclopentyl)decan-1-one
CID 107186745
2-bromo-1-(5-methylcyclononyl)ethanone
CID 91064244
tert-butyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate
CID 104701400

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(1R,2R)-2-methylcyclohexyl]ethanone?
The IUPAC name of 2-bromo-1-[(1R,2R)-2-methylcyclohexyl]ethanone (CID 93494508) is 2-bromo-1-[(1R,2R)-2-methylcyclohexyl]ethanone.
What is the SMILES notation for 2-bromo-1-[(1R,2R)-2-methylcyclohexyl]ethanone?
The canonical SMILES for 2-bromo-1-[(1R,2R)-2-methylcyclohexyl]ethanone is C[C@@H]1CCCC[C@H]1C(=O)CBr.
What is the InChIKey of 2-bromo-1-[(1R,2R)-2-methylcyclohexyl]ethanone?
The InChIKey is YBNDUMHJNRWGBF-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H15BrO/c1-7-4-2-3-5-8(7)9(11)6-10/h7-8H,2-6H2,1H3/t7-,8-/m1/s1.
What are the key properties of 2-bromo-1-[(1R,2R)-2-methylcyclohexyl]ethanone?
2-bromo-1-[(1R,2R)-2-methylcyclohexyl]ethanone has a molecular weight of 219.12 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(1R,2R)-2-methylcyclohexyl]ethanone is sourced from PubChem (CID 93494508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).