1-(4-acetylcyclohexyl)-2-bromoethanone

C10H15BrO2 — CID 170239235

IUPAC1-(4-acetylcyclohexyl)-2-bromoethanone
SMILESCC(=O)C1CCC(C(=O)CBr)CC1
InChIInChI=1S/C10H15BrO2/c1-7(12)8-2-4-9(5-3-8)10(13)6-11/h8-9H,2-6H2,1H3
InChIKeyYVCSKXLMEWVOSK-UHFFFAOYSA-N
MW247.13 g/mol
LogP2.35
Rot. Bonds3

About 1-(4-acetylcyclohexyl)-2-bromoethanone

1-(4-acetylcyclohexyl)-2-bromoethanone (PubChem CID 170239235) has the molecular formula C10H15BrO2 and a molecular weight of 247.13 g/mol. Its IUPAC name is 1-(4-acetylcyclohexyl)-2-bromoethanone.

Molecular Properties

Compound Name1-(4-acetylcyclohexyl)-2-bromoethanone
PubChem CID170239235
Molecular FormulaC10H15BrO2
Molecular Weight247.13 g/mol
Exact Mass246.03
IUPAC Name1-(4-acetylcyclohexyl)-2-bromoethanone
SMILESCC(=O)C1CCC(C(=O)CBr)CC1
InChIInChI=1S/C10H15BrO2/c1-7(12)8-2-4-9(5-3-8)10(13)6-11/h8-9H,2-6H2,1H3
InChIKeyYVCSKXLMEWVOSK-UHFFFAOYSA-N
XLogP2.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.13
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(4-ethylcyclohexyl)ethanone
CID 130606092
1-(1-acetylpiperidin-4-yl)-2-bromoethanone
CID 77230326
1-(4-bromocyclohexyl)ethanone
CID 118688836
2-bromo-1-(oxan-4-yl)ethanone
CID 13197225
2-bromo-1-(5-methylcyclononyl)ethanone
CID 91064244
ethane;1-(4-propan-2-ylcyclohexyl)ethanone
CID 144871245
4-acetylcyclohexane-1-carbonyl chloride
CID 118944130
1-cyclopentylethanone;propane
CID 145026358
ethane;1-[4-(hydroxymethyl)cyclohexyl]ethanone;methoxymethane
CID 144882385
4-acetyl-N-(aminomethyl)cyclohexane-1-carboxamide
CID 169021448
1-(4-aminocyclohexyl)ethanone;hydrochloride
CID 66728623
2-bromo-1-(3,3,5,5-tetramethylcyclohexyl)ethanone
CID 87494796

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylcyclohexyl)-2-bromoethanone?
The IUPAC name of 1-(4-acetylcyclohexyl)-2-bromoethanone (CID 170239235) is 1-(4-acetylcyclohexyl)-2-bromoethanone.
What is the SMILES notation for 1-(4-acetylcyclohexyl)-2-bromoethanone?
The canonical SMILES for 1-(4-acetylcyclohexyl)-2-bromoethanone is CC(=O)C1CCC(C(=O)CBr)CC1.
What is the InChIKey of 1-(4-acetylcyclohexyl)-2-bromoethanone?
The InChIKey is YVCSKXLMEWVOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrO2/c1-7(12)8-2-4-9(5-3-8)10(13)6-11/h8-9H,2-6H2,1H3.
What are the key properties of 1-(4-acetylcyclohexyl)-2-bromoethanone?
1-(4-acetylcyclohexyl)-2-bromoethanone has a molecular weight of 247.13 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylcyclohexyl)-2-bromoethanone is sourced from PubChem (CID 170239235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).