1-chloro-2-oxocyclopentane-1-carbonyl chloride

C6H6Cl2O2 — CID 45081531

IUPAC1-chloro-2-oxocyclopentane-1-carbonyl chloride
SMILESO=C(Cl)C1(Cl)CCCC1=O
InChIInChI=1S/C6H6Cl2O2/c7-5(10)6(8)3-1-2-4(6)9/h1-3H2
InChIKeyWPEFGELQMIEBHQ-UHFFFAOYSA-N
MW181.02 g/mol
LogP1.48
Rot. Bonds1

About 1-chloro-2-oxocyclopentane-1-carbonyl chloride

1-chloro-2-oxocyclopentane-1-carbonyl chloride (PubChem CID 45081531) has the molecular formula C6H6Cl2O2 and a molecular weight of 181.02 g/mol. Its IUPAC name is 1-chloro-2-oxocyclopentane-1-carbonyl chloride.

Molecular Properties

Compound Name1-chloro-2-oxocyclopentane-1-carbonyl chloride
PubChem CID45081531
Molecular FormulaC6H6Cl2O2
Molecular Weight181.02 g/mol
Exact Mass179.97
IUPAC Name1-chloro-2-oxocyclopentane-1-carbonyl chloride
SMILESO=C(Cl)C1(Cl)CCCC1=O
InChIInChI=1S/C6H6Cl2O2/c7-5(10)6(8)3-1-2-4(6)9/h1-3H2
InChIKeyWPEFGELQMIEBHQ-UHFFFAOYSA-N
XLogP1.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.02
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-oxocyclopentane-1-carbonyl chloride?
The IUPAC name of 1-chloro-2-oxocyclopentane-1-carbonyl chloride (CID 45081531) is 1-chloro-2-oxocyclopentane-1-carbonyl chloride.
What is the SMILES notation for 1-chloro-2-oxocyclopentane-1-carbonyl chloride?
The canonical SMILES for 1-chloro-2-oxocyclopentane-1-carbonyl chloride is O=C(Cl)C1(Cl)CCCC1=O.
What is the InChIKey of 1-chloro-2-oxocyclopentane-1-carbonyl chloride?
The InChIKey is WPEFGELQMIEBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2O2/c7-5(10)6(8)3-1-2-4(6)9/h1-3H2.
What are the key properties of 1-chloro-2-oxocyclopentane-1-carbonyl chloride?
1-chloro-2-oxocyclopentane-1-carbonyl chloride has a molecular weight of 181.02 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-oxocyclopentane-1-carbonyl chloride is sourced from PubChem (CID 45081531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).