5-(6-chloro-4,7-dimethyl-2,3-dihydro-1H-inden-5-yl)cyclohexane-1,3-dione

C17H19ClO2 — CID 54045031

IUPAC5-(6-chloro-4,7-dimethyl-2,3-dihydro-1H-inden-5-yl)cyclohexane-1,3-dione
SMILESCc1c(Cl)c(C2CC(=O)CC(=O)C2)c(C)c2c1CCC2
InChIInChI=1S/C17H19ClO2/c1-9-14-4-3-5-15(14)10(2)17(18)16(9)11-6-12(19)8-13(20)7-11/h11H,3-8H2,1-2H3
InChIKeyLOYMTCOCJJKEDJ-UHFFFAOYSA-N
MW290.79 g/mol
LogP3.85
Rot. Bonds1

About 5-(6-chloro-4,7-dimethyl-2,3-dihydro-1H-inden-5-yl)cyclohexane-1,3-dione

5-(6-chloro-4,7-dimethyl-2,3-dihydro-1H-inden-5-yl)cyclohexane-1,3-dione (PubChem CID 54045031) has the molecular formula C17H19ClO2 and a molecular weight of 290.79 g/mol. Its IUPAC name is 5-(6-chloro-4,7-dimethyl-2,3-dihydro-1H-inden-5-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(6-chloro-4,7-dimethyl-2,3-dihydro-1H-inden-5-yl)cyclohexane-1,3-dione
PubChem CID54045031
Molecular FormulaC17H19ClO2
Molecular Weight290.79 g/mol
Exact Mass290.11
IUPAC Name5-(6-chloro-4,7-dimethyl-2,3-dihydro-1H-inden-5-yl)cyclohexane-1,3-dione
SMILESCc1c(Cl)c(C2CC(=O)CC(=O)C2)c(C)c2c1CCC2
InChIInChI=1S/C17H19ClO2/c1-9-14-4-3-5-15(14)10(2)17(18)16(9)11-6-12(19)8-13(20)7-11/h11H,3-8H2,1-2H3
InChIKeyLOYMTCOCJJKEDJ-UHFFFAOYSA-N
XLogP3.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-4,7-dimethyl-2,3-dihydro-1H-inden-5-yl)cyclohexane-1,3-dione?
The IUPAC name of 5-(6-chloro-4,7-dimethyl-2,3-dihydro-1H-inden-5-yl)cyclohexane-1,3-dione (CID 54045031) is 5-(6-chloro-4,7-dimethyl-2,3-dihydro-1H-inden-5-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(6-chloro-4,7-dimethyl-2,3-dihydro-1H-inden-5-yl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(6-chloro-4,7-dimethyl-2,3-dihydro-1H-inden-5-yl)cyclohexane-1,3-dione is Cc1c(Cl)c(C2CC(=O)CC(=O)C2)c(C)c2c1CCC2.
What is the InChIKey of 5-(6-chloro-4,7-dimethyl-2,3-dihydro-1H-inden-5-yl)cyclohexane-1,3-dione?
The InChIKey is LOYMTCOCJJKEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO2/c1-9-14-4-3-5-15(14)10(2)17(18)16(9)11-6-12(19)8-13(20)7-11/h11H,3-8H2,1-2H3.
What are the key properties of 5-(6-chloro-4,7-dimethyl-2,3-dihydro-1H-inden-5-yl)cyclohexane-1,3-dione?
5-(6-chloro-4,7-dimethyl-2,3-dihydro-1H-inden-5-yl)cyclohexane-1,3-dione has a molecular weight of 290.79 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-4,7-dimethyl-2,3-dihydro-1H-inden-5-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 54045031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).