1-(2,2-dichloro-3-methylcyclopropyl)-2-methylpropan-1-one

C8H12Cl2O — CID 12716229

IUPAC1-(2,2-dichloro-3-methylcyclopropyl)-2-methylpropan-1-one
SMILESCC(C)C(=O)C1C(C)C1(Cl)Cl
InChIInChI=1S/C8H12Cl2O/c1-4(2)7(11)6-5(3)8(6,9)10/h4-6H,1-3H3
InChIKeyOUSAPOFYWQMCIE-UHFFFAOYSA-N
MW195.09 g/mol
LogP2.65
Rot. Bonds2

About 1-(2,2-dichloro-3-methylcyclopropyl)-2-methylpropan-1-one

1-(2,2-dichloro-3-methylcyclopropyl)-2-methylpropan-1-one (PubChem CID 12716229) has the molecular formula C8H12Cl2O and a molecular weight of 195.09 g/mol. Its IUPAC name is 1-(2,2-dichloro-3-methylcyclopropyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(2,2-dichloro-3-methylcyclopropyl)-2-methylpropan-1-one
PubChem CID12716229
Molecular FormulaC8H12Cl2O
Molecular Weight195.09 g/mol
Exact Mass194.03
IUPAC Name1-(2,2-dichloro-3-methylcyclopropyl)-2-methylpropan-1-one
SMILESCC(C)C(=O)C1C(C)C1(Cl)Cl
InChIInChI=1S/C8H12Cl2O/c1-4(2)7(11)6-5(3)8(6,9)10/h4-6H,1-3H3
InChIKeyOUSAPOFYWQMCIE-UHFFFAOYSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.09
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,3S)-3-ethenyl-2,2-dimethylcyclopropyl]-2-methylpropan-1-one
CID 130831435
cis-tert-butyl (1S,3R)-2,2-dichloro-3-methylcyclopropane-1-carboxylate
CID 102246878
[(1R,3R)-2,2-dichloro-3-methylcyclopropyl]-phenylmethanone
CID 7019393
2-methyl-1-[(2S)-2-methylcyclopropyl]propan-1-one
CID 166581252
2-methyl-1-(3-methylcyclobutyl)propan-1-one
CID 70309375
1-[(1S)-2,2-dimethylcyclopropyl]-2-methylpropan-1-one
CID 90129359
2-methyl-1-[2-(2-methylpropanoyl)cyclobutyl]propan-1-one
CID 176639154
alumane;2-chloropropanoic acid
CID 173230355
(1R,2S,3S)-1-chloro-3-methylcyclopropane-1,2-dicarboxylic acid
CID 131185774
1-(3,3-difluorocyclobutyl)-2-methylpropan-1-one
CID 58812212
1-[(1R,2S,6R)-2-hydroxy-2-methyl-6-propan-2-ylcyclohexyl]-2-methylpropan-1-one
CID 135081225
propan-2-amine;(3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid
CID 54020889

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dichloro-3-methylcyclopropyl)-2-methylpropan-1-one?
The IUPAC name of 1-(2,2-dichloro-3-methylcyclopropyl)-2-methylpropan-1-one (CID 12716229) is 1-(2,2-dichloro-3-methylcyclopropyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(2,2-dichloro-3-methylcyclopropyl)-2-methylpropan-1-one?
The canonical SMILES for 1-(2,2-dichloro-3-methylcyclopropyl)-2-methylpropan-1-one is CC(C)C(=O)C1C(C)C1(Cl)Cl.
What is the InChIKey of 1-(2,2-dichloro-3-methylcyclopropyl)-2-methylpropan-1-one?
The InChIKey is OUSAPOFYWQMCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl2O/c1-4(2)7(11)6-5(3)8(6,9)10/h4-6H,1-3H3.
What are the key properties of 1-(2,2-dichloro-3-methylcyclopropyl)-2-methylpropan-1-one?
1-(2,2-dichloro-3-methylcyclopropyl)-2-methylpropan-1-one has a molecular weight of 195.09 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dichloro-3-methylcyclopropyl)-2-methylpropan-1-one is sourced from PubChem (CID 12716229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).