5-chloro-2,2,4,7-tetramethylindene-1,3-dione

C13H13ClO2 — CID 18696678

IUPAC5-chloro-2,2,4,7-tetramethylindene-1,3-dione
SMILESCc1cc(Cl)c(C)c2c1C(=O)C(C)(C)C2=O
InChIInChI=1S/C13H13ClO2/c1-6-5-8(14)7(2)10-9(6)11(15)13(3,4)12(10)16/h5H,1-4H3
InChIKeyTUINUBCQXLCCLS-UHFFFAOYSA-N
MW236.70 g/mol
LogP3.36
Rot. Bonds

About 5-chloro-2,2,4,7-tetramethylindene-1,3-dione

5-chloro-2,2,4,7-tetramethylindene-1,3-dione (PubChem CID 18696678) has the molecular formula C13H13ClO2 and a molecular weight of 236.70 g/mol. Its IUPAC name is 5-chloro-2,2,4,7-tetramethylindene-1,3-dione.

Molecular Properties

Compound Name5-chloro-2,2,4,7-tetramethylindene-1,3-dione
PubChem CID18696678
Molecular FormulaC13H13ClO2
Molecular Weight236.70 g/mol
Exact Mass236.06
IUPAC Name5-chloro-2,2,4,7-tetramethylindene-1,3-dione
SMILESCc1cc(Cl)c(C)c2c1C(=O)C(C)(C)C2=O
InChIInChI=1S/C13H13ClO2/c1-6-5-8(14)7(2)10-9(6)11(15)13(3,4)12(10)16/h5H,1-4H3
InChIKeyTUINUBCQXLCCLS-UHFFFAOYSA-N
XLogP3.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', '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-chloro-2,2,4,7-tetramethylindene-1,3-dione?
The IUPAC name of 5-chloro-2,2,4,7-tetramethylindene-1,3-dione (CID 18696678) is 5-chloro-2,2,4,7-tetramethylindene-1,3-dione.
What is the SMILES notation for 5-chloro-2,2,4,7-tetramethylindene-1,3-dione?
The canonical SMILES for 5-chloro-2,2,4,7-tetramethylindene-1,3-dione is Cc1cc(Cl)c(C)c2c1C(=O)C(C)(C)C2=O.
What is the InChIKey of 5-chloro-2,2,4,7-tetramethylindene-1,3-dione?
The InChIKey is TUINUBCQXLCCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO2/c1-6-5-8(14)7(2)10-9(6)11(15)13(3,4)12(10)16/h5H,1-4H3.
What are the key properties of 5-chloro-2,2,4,7-tetramethylindene-1,3-dione?
5-chloro-2,2,4,7-tetramethylindene-1,3-dione has a molecular weight of 236.70 g/mol, XLogP of 3.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,2,4,7-tetramethylindene-1,3-dione is sourced from PubChem (CID 18696678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).