2,2-dichloro-1-cycloheptylethanone

C9H14Cl2O — CID 45081064

IUPAC2,2-dichloro-1-cycloheptylethanone
SMILESO=C(C(Cl)Cl)C1CCCCCC1
InChIInChI=1S/C9H14Cl2O/c10-9(11)8(12)7-5-3-1-2-4-6-7/h7,9H,1-6H2
InChIKeyLMUWUXGRZBZMJM-UHFFFAOYSA-N
MW209.12 g/mol
LogP3.33
Rot. Bonds2

About 2,2-dichloro-1-cycloheptylethanone

2,2-dichloro-1-cycloheptylethanone (PubChem CID 45081064) has the molecular formula C9H14Cl2O and a molecular weight of 209.12 g/mol. Its IUPAC name is 2,2-dichloro-1-cycloheptylethanone.

Molecular Properties

Compound Name2,2-dichloro-1-cycloheptylethanone
PubChem CID45081064
Molecular FormulaC9H14Cl2O
Molecular Weight209.12 g/mol
Exact Mass208.04
IUPAC Name2,2-dichloro-1-cycloheptylethanone
SMILESO=C(C(Cl)Cl)C1CCCCCC1
InChIInChI=1S/C9H14Cl2O/c10-9(11)8(12)7-5-3-1-2-4-6-7/h7,9H,1-6H2
InChIKeyLMUWUXGRZBZMJM-UHFFFAOYSA-N
XLogP3.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.12
LogP ≤ 53.33
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-cyclohexyl-2,2-bis(sulfanyl)ethanone
CID 87477865
cycloheptanecarboxylate;thallium(1+)
CID 22604442
cyclotetradecanecarboxylate
CID 140590492
dicyclohexylmethanone;formaldehyde
CID 175300134
tris(cyclohexanecarboxylate);neodymium(3+)
CID 21259897
2-(cyclohexanecarbonyl)butanoic acid
CID 54295609
2-cyclohexyl-3-cyclopentyl-3-oxopropanal
CID 57088272
1-cyclohexyl-2,3-dimethylbutan-1-one;ethane;ethene
CID 143362777
3-cyclohexyl-2-methyl-3-oxopropanal;ethane
CID 145129838
2-(aminomethyl)-3-cyclohexyl-3-oxopropanoic acid
CID 141155147
cyclotetracosanecarboxylic acid
CID 176986816
cyclohexanecarboxylic acid
CID 11286469

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-cycloheptylethanone?
The IUPAC name of 2,2-dichloro-1-cycloheptylethanone (CID 45081064) is 2,2-dichloro-1-cycloheptylethanone.
What is the SMILES notation for 2,2-dichloro-1-cycloheptylethanone?
The canonical SMILES for 2,2-dichloro-1-cycloheptylethanone is O=C(C(Cl)Cl)C1CCCCCC1.
What is the InChIKey of 2,2-dichloro-1-cycloheptylethanone?
The InChIKey is LMUWUXGRZBZMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Cl2O/c10-9(11)8(12)7-5-3-1-2-4-6-7/h7,9H,1-6H2.
What are the key properties of 2,2-dichloro-1-cycloheptylethanone?
2,2-dichloro-1-cycloheptylethanone has a molecular weight of 209.12 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-cycloheptylethanone is sourced from PubChem (CID 45081064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).