2-bromo-1-(1-methylcyclohexyl)ethanone

C9H15BrO — CID 21475011

IUPAC2-bromo-1-(1-methylcyclohexyl)ethanone
SMILESCC1(C(=O)CBr)CCCCC1
InChIInChI=1S/C9H15BrO/c1-9(8(11)7-10)5-3-2-4-6-9/h2-7H2,1H3
InChIKeyNGKXBCKUMZSAEB-UHFFFAOYSA-N
MW219.12 g/mol
LogP2.92
Rot. Bonds2

About 2-bromo-1-(1-methylcyclohexyl)ethanone

2-bromo-1-(1-methylcyclohexyl)ethanone (PubChem CID 21475011) has the molecular formula C9H15BrO and a molecular weight of 219.12 g/mol. Its IUPAC name is 2-bromo-1-(1-methylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(1-methylcyclohexyl)ethanone
PubChem CID21475011
Molecular FormulaC9H15BrO
Molecular Weight219.12 g/mol
Exact Mass218.03
IUPAC Name2-bromo-1-(1-methylcyclohexyl)ethanone
SMILESCC1(C(=O)CBr)CCCCC1
InChIInChI=1S/C9H15BrO/c1-9(8(11)7-10)5-3-2-4-6-9/h2-7H2,1H3
InChIKeyNGKXBCKUMZSAEB-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(1-methylcyclohexyl)ethanone?
The IUPAC name of 2-bromo-1-(1-methylcyclohexyl)ethanone (CID 21475011) is 2-bromo-1-(1-methylcyclohexyl)ethanone.
What is the SMILES notation for 2-bromo-1-(1-methylcyclohexyl)ethanone?
The canonical SMILES for 2-bromo-1-(1-methylcyclohexyl)ethanone is CC1(C(=O)CBr)CCCCC1.
What is the InChIKey of 2-bromo-1-(1-methylcyclohexyl)ethanone?
The InChIKey is NGKXBCKUMZSAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO/c1-9(8(11)7-10)5-3-2-4-6-9/h2-7H2,1H3.
What are the key properties of 2-bromo-1-(1-methylcyclohexyl)ethanone?
2-bromo-1-(1-methylcyclohexyl)ethanone has a molecular weight of 219.12 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(1-methylcyclohexyl)ethanone is sourced from PubChem (CID 21475011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).