2-bromo-3-cyclohexyl-1-cyclopropylpropan-1-one

C12H19BrO — CID 86710020

IUPAC2-bromo-3-cyclohexyl-1-cyclopropylpropan-1-one
SMILESO=C(C(Br)CC1CCCCC1)C1CC1
InChIInChI=1S/C12H19BrO/c13-11(12(14)10-6-7-10)8-9-4-2-1-3-5-9/h9-11H,1-8H2
InChIKeyRITUFGHAAILQTI-UHFFFAOYSA-N
MW259.19 g/mol
LogP3.70
Rot. Bonds4

About 2-bromo-3-cyclohexyl-1-cyclopropylpropan-1-one

2-bromo-3-cyclohexyl-1-cyclopropylpropan-1-one (PubChem CID 86710020) has the molecular formula C12H19BrO and a molecular weight of 259.19 g/mol. Its IUPAC name is 2-bromo-3-cyclohexyl-1-cyclopropylpropan-1-one.

Molecular Properties

Compound Name2-bromo-3-cyclohexyl-1-cyclopropylpropan-1-one
PubChem CID86710020
Molecular FormulaC12H19BrO
Molecular Weight259.19 g/mol
Exact Mass258.06
IUPAC Name2-bromo-3-cyclohexyl-1-cyclopropylpropan-1-one
SMILESO=C(C(Br)CC1CCCCC1)C1CC1
InChIInChI=1S/C12H19BrO/c13-11(12(14)10-6-7-10)8-9-4-2-1-3-5-9/h9-11H,1-8H2
InChIKeyRITUFGHAAILQTI-UHFFFAOYSA-N
XLogP3.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 53.70
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

(2S)-2-bromo-3-cyclohexylpropanoic acid
CID 58736783
(2R)-2-bromo-3-cyclohexylpropan-1-ol
CID 135056962
2-bromo-3-cyclopentyl-1-phenylpropan-1-one
CID 11808108
(2S)-2-amino-2-cyclohexyl-1-cyclopropylethanone
CID 88971948
2-bromo-1-(4-chlorophenyl)-3-cyclopentylpropan-1-one
CID 91437735
bis(2-methylpropylcyclohexane);2-methylpropylcyclopentane
CID 159474199
2-bromo-1-cyclopropyl-3-(2,3,4,5,6-pentafluorophenyl)propan-1-one
CID 113336755
2,3-dibromopropylcyclohexane
CID 118255100
3-cyclohexyl-2-iodopropanoic acid
CID 150221699
(2R)-2-chloro-3-cyclohexylpropanoic acid
CID 86657609
3-(1-bromo-2-cyclohexylethyl)sulfanylprop-2-enoic acid
CID 70513979
2-(aminomethyl)-3-cyclooctyl-1-pyrrolidin-1-ylpropan-1-one
CID 114207905

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-cyclohexyl-1-cyclopropylpropan-1-one?
The IUPAC name of 2-bromo-3-cyclohexyl-1-cyclopropylpropan-1-one (CID 86710020) is 2-bromo-3-cyclohexyl-1-cyclopropylpropan-1-one.
What is the SMILES notation for 2-bromo-3-cyclohexyl-1-cyclopropylpropan-1-one?
The canonical SMILES for 2-bromo-3-cyclohexyl-1-cyclopropylpropan-1-one is O=C(C(Br)CC1CCCCC1)C1CC1.
What is the InChIKey of 2-bromo-3-cyclohexyl-1-cyclopropylpropan-1-one?
The InChIKey is RITUFGHAAILQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrO/c13-11(12(14)10-6-7-10)8-9-4-2-1-3-5-9/h9-11H,1-8H2.
What are the key properties of 2-bromo-3-cyclohexyl-1-cyclopropylpropan-1-one?
2-bromo-3-cyclohexyl-1-cyclopropylpropan-1-one has a molecular weight of 259.19 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-cyclohexyl-1-cyclopropylpropan-1-one is sourced from PubChem (CID 86710020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).