2-chloro-1-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)ethanone

C8H11ClO2 — CID 154655879

IUPAC2-chloro-1-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)ethanone
SMILESCC12CC(C(=O)CCl)(CO1)C2
InChIInChI=1S/C8H11ClO2/c1-7-3-8(4-7,5-11-7)6(10)2-9/h2-5H2,1H3
InChIKeyPTNWHUSKFBKSKO-UHFFFAOYSA-N
MW174.63 g/mol
LogP1.36
Rot. Bonds2

About 2-chloro-1-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)ethanone

2-chloro-1-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)ethanone (PubChem CID 154655879) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is 2-chloro-1-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)ethanone
PubChem CID154655879
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Name2-chloro-1-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)ethanone
SMILESCC12CC(C(=O)CCl)(CO1)C2
InChIInChI=1S/C8H11ClO2/c1-7-3-8(4-7,5-11-7)6(10)2-9/h2-5H2,1H3
InChIKeyPTNWHUSKFBKSKO-UHFFFAOYSA-N
XLogP1.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 51.36
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

sodium 1-methyl-2-oxabicyclo[2.2.1]heptane-4-carboxylate
CID 146050196
2-chloro-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)ethanone
CID 154655676
1-(1-adamantyl)-2-chloroethanone
CID 12824145
(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)carbamoylazanium
CID 163902878
N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)butanamide
CID 178163746
methanol;1-methyl-2-oxabicyclo[2.1.1]hexane-4-carbaldehyde
CID 163277889
2-chloro-1-(1-ethylcyclopropyl)ethanone
CID 130553979
N-[1-(2-chloroacetyl)cyclobutyl]acetamide
CID 104701673
N-[1-(2-chloroacetyl)cyclopentyl]acetamide
CID 104701020
(2S)-2-(chloromethyl)-2-methyloxirane
CID 7164677
2-(hydroxyamino)-1-[(2R)-2-methyloxiran-2-yl]ethanone
CID 89202968
2-(2-methyloxiran-2-yl)acetic acid
CID 87261352

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)ethanone?
The IUPAC name of 2-chloro-1-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)ethanone (CID 154655879) is 2-chloro-1-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)ethanone?
The canonical SMILES for 2-chloro-1-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)ethanone is CC12CC(C(=O)CCl)(CO1)C2.
What is the InChIKey of 2-chloro-1-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)ethanone?
The InChIKey is PTNWHUSKFBKSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO2/c1-7-3-8(4-7,5-11-7)6(10)2-9/h2-5H2,1H3.
What are the key properties of 2-chloro-1-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)ethanone?
2-chloro-1-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)ethanone has a molecular weight of 174.63 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)ethanone is sourced from PubChem (CID 154655879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).