1-[(1R,2R)-2-chlorocyclohexyl]ethanone

C8H13ClO — CID 130848700

IUPAC1-[(1R,2R)-2-chlorocyclohexyl]ethanone
SMILESCC(=O)[C@H]1CCCC[C@H]1Cl
InChIInChI=1S/C8H13ClO/c1-6(10)7-4-2-3-5-8(7)9/h7-8H,2-5H2,1H3/t7-,8-/m1/s1
InChIKeyWXMVWGYYXHVGDP-HTQZYQBOSA-N
MW160.64 g/mol
LogP2.37
Rot. Bonds1

About 1-[(1R,2R)-2-chlorocyclohexyl]ethanone

1-[(1R,2R)-2-chlorocyclohexyl]ethanone (PubChem CID 130848700) has the molecular formula C8H13ClO and a molecular weight of 160.64 g/mol. Its IUPAC name is 1-[(1R,2R)-2-chlorocyclohexyl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R)-2-chlorocyclohexyl]ethanone
PubChem CID130848700
Molecular FormulaC8H13ClO
Molecular Weight160.64 g/mol
Exact Mass160.07
IUPAC Name1-[(1R,2R)-2-chlorocyclohexyl]ethanone
SMILESCC(=O)[C@H]1CCCC[C@H]1Cl
InChIInChI=1S/C8H13ClO/c1-6(10)7-4-2-3-5-8(7)9/h7-8H,2-5H2,1H3/t7-,8-/m1/s1
InChIKeyWXMVWGYYXHVGDP-HTQZYQBOSA-N
XLogP2.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.64
LogP ≤ 52.37
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 1-[(1R,2R)-2-chlorocyclohexyl]ethanone?
The IUPAC name of 1-[(1R,2R)-2-chlorocyclohexyl]ethanone (CID 130848700) is 1-[(1R,2R)-2-chlorocyclohexyl]ethanone.
What is the SMILES notation for 1-[(1R,2R)-2-chlorocyclohexyl]ethanone?
The canonical SMILES for 1-[(1R,2R)-2-chlorocyclohexyl]ethanone is CC(=O)[C@H]1CCCC[C@H]1Cl.
What is the InChIKey of 1-[(1R,2R)-2-chlorocyclohexyl]ethanone?
The InChIKey is WXMVWGYYXHVGDP-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H13ClO/c1-6(10)7-4-2-3-5-8(7)9/h7-8H,2-5H2,1H3/t7-,8-/m1/s1.
What are the key properties of 1-[(1R,2R)-2-chlorocyclohexyl]ethanone?
1-[(1R,2R)-2-chlorocyclohexyl]ethanone has a molecular weight of 160.64 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-chlorocyclohexyl]ethanone is sourced from PubChem (CID 130848700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).