6-(2-chloroethyl)-5-hydroxy-2,2,5,7-tetramethylinden-4-one

C15H19ClO2 — CID 10400749

IUPAC6-(2-chloroethyl)-5-hydroxy-2,2,5,7-tetramethylinden-4-one
SMILESCC1=C(CCCl)C(C)(O)C(=O)C2=CC(C)(C)C=C21
InChIInChI=1S/C15H19ClO2/c1-9-10-7-14(2,3)8-11(10)13(17)15(4,18)12(9)5-6-16/h7-8,18H,5-6H2,1-4H3
InChIKeyTZHYRMYWZHPJAC-UHFFFAOYSA-N
MW266.77 g/mol
LogP3.16
Rot. Bonds2

About 6-(2-chloroethyl)-5-hydroxy-2,2,5,7-tetramethylinden-4-one

6-(2-chloroethyl)-5-hydroxy-2,2,5,7-tetramethylinden-4-one (PubChem CID 10400749) has the molecular formula C15H19ClO2 and a molecular weight of 266.77 g/mol. Its IUPAC name is 6-(2-chloroethyl)-5-hydroxy-2,2,5,7-tetramethylinden-4-one.

Molecular Properties

Compound Name6-(2-chloroethyl)-5-hydroxy-2,2,5,7-tetramethylinden-4-one
PubChem CID10400749
Molecular FormulaC15H19ClO2
Molecular Weight266.77 g/mol
Exact Mass266.11
IUPAC Name6-(2-chloroethyl)-5-hydroxy-2,2,5,7-tetramethylinden-4-one
SMILESCC1=C(CCCl)C(C)(O)C(=O)C2=CC(C)(C)C=C21
InChIInChI=1S/C15H19ClO2/c1-9-10-7-14(2,3)8-11(10)13(17)15(4,18)12(9)5-6-16/h7-8,18H,5-6H2,1-4H3
InChIKeyTZHYRMYWZHPJAC-UHFFFAOYSA-N
XLogP3.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroethyl)-5-hydroxy-2,2,5,7-tetramethylinden-4-one?
The IUPAC name of 6-(2-chloroethyl)-5-hydroxy-2,2,5,7-tetramethylinden-4-one (CID 10400749) is 6-(2-chloroethyl)-5-hydroxy-2,2,5,7-tetramethylinden-4-one.
What is the SMILES notation for 6-(2-chloroethyl)-5-hydroxy-2,2,5,7-tetramethylinden-4-one?
The canonical SMILES for 6-(2-chloroethyl)-5-hydroxy-2,2,5,7-tetramethylinden-4-one is CC1=C(CCCl)C(C)(O)C(=O)C2=CC(C)(C)C=C21.
What is the InChIKey of 6-(2-chloroethyl)-5-hydroxy-2,2,5,7-tetramethylinden-4-one?
The InChIKey is TZHYRMYWZHPJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO2/c1-9-10-7-14(2,3)8-11(10)13(17)15(4,18)12(9)5-6-16/h7-8,18H,5-6H2,1-4H3.
What are the key properties of 6-(2-chloroethyl)-5-hydroxy-2,2,5,7-tetramethylinden-4-one?
6-(2-chloroethyl)-5-hydroxy-2,2,5,7-tetramethylinden-4-one has a molecular weight of 266.77 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroethyl)-5-hydroxy-2,2,5,7-tetramethylinden-4-one is sourced from PubChem (CID 10400749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).