1-(2,2-dichloro-1-methylcyclopropyl)ethanone

C6H8Cl2O — CID 23270823

IUPAC1-(2,2-dichloro-1-methylcyclopropyl)ethanone
SMILESCC(=O)C1(C)CC1(Cl)Cl
InChIInChI=1S/C6H8Cl2O/c1-4(9)5(2)3-6(5,7)8/h3H2,1-2H3
InChIKeyHUQPMQIIMHMESI-UHFFFAOYSA-N
MW167.03 g/mol
LogP2.16
Rot. Bonds1

About 1-(2,2-dichloro-1-methylcyclopropyl)ethanone

1-(2,2-dichloro-1-methylcyclopropyl)ethanone (PubChem CID 23270823) has the molecular formula C6H8Cl2O and a molecular weight of 167.03 g/mol. Its IUPAC name is 1-(2,2-dichloro-1-methylcyclopropyl)ethanone.

Molecular Properties

Compound Name1-(2,2-dichloro-1-methylcyclopropyl)ethanone
PubChem CID23270823
Molecular FormulaC6H8Cl2O
Molecular Weight167.03 g/mol
Exact Mass166.00
IUPAC Name1-(2,2-dichloro-1-methylcyclopropyl)ethanone
SMILESCC(=O)C1(C)CC1(Cl)Cl
InChIInChI=1S/C6H8Cl2O/c1-4(9)5(2)3-6(5,7)8/h3H2,1-2H3
InChIKeyHUQPMQIIMHMESI-UHFFFAOYSA-N
XLogP2.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.03
LogP ≤ 52.16
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-(2,2-dichloro-1-methylcyclopropyl)ethanone?
The IUPAC name of 1-(2,2-dichloro-1-methylcyclopropyl)ethanone (CID 23270823) is 1-(2,2-dichloro-1-methylcyclopropyl)ethanone.
What is the SMILES notation for 1-(2,2-dichloro-1-methylcyclopropyl)ethanone?
The canonical SMILES for 1-(2,2-dichloro-1-methylcyclopropyl)ethanone is CC(=O)C1(C)CC1(Cl)Cl.
What is the InChIKey of 1-(2,2-dichloro-1-methylcyclopropyl)ethanone?
The InChIKey is HUQPMQIIMHMESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl2O/c1-4(9)5(2)3-6(5,7)8/h3H2,1-2H3.
What are the key properties of 1-(2,2-dichloro-1-methylcyclopropyl)ethanone?
1-(2,2-dichloro-1-methylcyclopropyl)ethanone has a molecular weight of 167.03 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dichloro-1-methylcyclopropyl)ethanone is sourced from PubChem (CID 23270823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).