5-(2-chloroethyl)indene-1,3-dione

C22H18Cl2O4 — CID 158287188

IUPAC5-(2-chloroethyl)indene-1,3-dione
SMILESO=C1CC(=O)c2cc(CCCl)ccc21.O=C1CC(=O)c2cc(CCCl)ccc21
InChIInChI=1S/2C11H9ClO2/c2*12-4-3-7-1-2-8-9(5-7)11(14)6-10(8)13/h2*1-2,5H,3-4,6H2
InChIKeyGKXNFSFDSUMUOA-UHFFFAOYSA-N
MW417.29 g/mol
LogP4.47
Rot. Bonds4

About 5-(2-chloroethyl)indene-1,3-dione

5-(2-chloroethyl)indene-1,3-dione (PubChem CID 158287188) has the molecular formula C22H18Cl2O4 and a molecular weight of 417.29 g/mol. Its IUPAC name is 5-(2-chloroethyl)indene-1,3-dione.

Molecular Properties

Compound Name5-(2-chloroethyl)indene-1,3-dione
PubChem CID158287188
Molecular FormulaC22H18Cl2O4
Molecular Weight417.29 g/mol
Exact Mass416.06
IUPAC Name5-(2-chloroethyl)indene-1,3-dione
SMILESO=C1CC(=O)c2cc(CCCl)ccc21.O=C1CC(=O)c2cc(CCCl)ccc21
InChIInChI=1S/2C11H9ClO2/c2*12-4-3-7-1-2-8-9(5-7)11(14)6-10(8)13/h2*1-2,5H,3-4,6H2
InChIKeyGKXNFSFDSUMUOA-UHFFFAOYSA-N
XLogP4.47
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', '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 5-(2-chloroethyl)indene-1,3-dione?
The IUPAC name of 5-(2-chloroethyl)indene-1,3-dione (CID 158287188) is 5-(2-chloroethyl)indene-1,3-dione.
What is the SMILES notation for 5-(2-chloroethyl)indene-1,3-dione?
The canonical SMILES for 5-(2-chloroethyl)indene-1,3-dione is O=C1CC(=O)c2cc(CCCl)ccc21.O=C1CC(=O)c2cc(CCCl)ccc21.
What is the InChIKey of 5-(2-chloroethyl)indene-1,3-dione?
The InChIKey is GKXNFSFDSUMUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H9ClO2/c2*12-4-3-7-1-2-8-9(5-7)11(14)6-10(8)13/h2*1-2,5H,3-4,6H2.
What are the key properties of 5-(2-chloroethyl)indene-1,3-dione?
5-(2-chloroethyl)indene-1,3-dione has a molecular weight of 417.29 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)indene-1,3-dione is sourced from PubChem (CID 158287188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).