2-chloro-2-ethenylcyclopentane-1,3-dione

C7H7ClO2 — CID 67948076

IUPAC2-chloro-2-ethenylcyclopentane-1,3-dione
SMILESC=CC1(Cl)C(=O)CCC1=O
InChIInChI=1S/C7H7ClO2/c1-2-7(8)5(9)3-4-6(7)10/h2H,1,3-4H2
InChIKeyPDNRUUPAANHFJC-UHFFFAOYSA-N
MW158.58 g/mol
LogP1.08
Rot. Bonds1

About 2-chloro-2-ethenylcyclopentane-1,3-dione

2-chloro-2-ethenylcyclopentane-1,3-dione (PubChem CID 67948076) has the molecular formula C7H7ClO2 and a molecular weight of 158.58 g/mol. Its IUPAC name is 2-chloro-2-ethenylcyclopentane-1,3-dione.

Molecular Properties

Compound Name2-chloro-2-ethenylcyclopentane-1,3-dione
PubChem CID67948076
Molecular FormulaC7H7ClO2
Molecular Weight158.58 g/mol
Exact Mass158.01
IUPAC Name2-chloro-2-ethenylcyclopentane-1,3-dione
SMILESC=CC1(Cl)C(=O)CCC1=O
InChIInChI=1S/C7H7ClO2/c1-2-7(8)5(9)3-4-6(7)10/h2H,1,3-4H2
InChIKeyPDNRUUPAANHFJC-UHFFFAOYSA-N
XLogP1.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.58
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-ethenylcyclopentane-1,3-dione?
The IUPAC name of 2-chloro-2-ethenylcyclopentane-1,3-dione (CID 67948076) is 2-chloro-2-ethenylcyclopentane-1,3-dione.
What is the SMILES notation for 2-chloro-2-ethenylcyclopentane-1,3-dione?
The canonical SMILES for 2-chloro-2-ethenylcyclopentane-1,3-dione is C=CC1(Cl)C(=O)CCC1=O.
What is the InChIKey of 2-chloro-2-ethenylcyclopentane-1,3-dione?
The InChIKey is PDNRUUPAANHFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO2/c1-2-7(8)5(9)3-4-6(7)10/h2H,1,3-4H2.
What are the key properties of 2-chloro-2-ethenylcyclopentane-1,3-dione?
2-chloro-2-ethenylcyclopentane-1,3-dione has a molecular weight of 158.58 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-ethenylcyclopentane-1,3-dione is sourced from PubChem (CID 67948076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).