2-(2,4-dichloro-6-methylphenyl)-5,6-dimethyl-3a,4,5,6,7,7a-hexahydroindene-1,3-dione

C18H20Cl2O2 — CID 91175314

IUPAC2-(2,4-dichloro-6-methylphenyl)-5,6-dimethyl-3a,4,5,6,7,7a-hexahydroindene-1,3-dione
SMILESCc1cc(Cl)cc(Cl)c1C1C(=O)C2CC(C)C(C)CC2C1=O
InChIInChI=1S/C18H20Cl2O2/c1-8-5-12-13(6-9(8)2)18(22)16(17(12)21)15-10(3)4-11(19)7-14(15)20/h4,7-9,12-13,16H,5-6H2,1-3H3
InChIKeyDHHRCLHIEQENKJ-UHFFFAOYSA-N
MW339.26 g/mol
LogP4.84
Rot. Bonds1

About 2-(2,4-dichloro-6-methylphenyl)-5,6-dimethyl-3a,4,5,6,7,7a-hexahydroindene-1,3-dione

2-(2,4-dichloro-6-methylphenyl)-5,6-dimethyl-3a,4,5,6,7,7a-hexahydroindene-1,3-dione (PubChem CID 91175314) has the molecular formula C18H20Cl2O2 and a molecular weight of 339.26 g/mol. Its IUPAC name is 2-(2,4-dichloro-6-methylphenyl)-5,6-dimethyl-3a,4,5,6,7,7a-hexahydroindene-1,3-dione.

Molecular Properties

Compound Name2-(2,4-dichloro-6-methylphenyl)-5,6-dimethyl-3a,4,5,6,7,7a-hexahydroindene-1,3-dione
PubChem CID91175314
Molecular FormulaC18H20Cl2O2
Molecular Weight339.26 g/mol
Exact Mass338.08
IUPAC Name2-(2,4-dichloro-6-methylphenyl)-5,6-dimethyl-3a,4,5,6,7,7a-hexahydroindene-1,3-dione
SMILESCc1cc(Cl)cc(Cl)c1C1C(=O)C2CC(C)C(C)CC2C1=O
InChIInChI=1S/C18H20Cl2O2/c1-8-5-12-13(6-9(8)2)18(22)16(17(12)21)15-10(3)4-11(19)7-14(15)20/h4,7-9,12-13,16H,5-6H2,1-3H3
InChIKeyDHHRCLHIEQENKJ-UHFFFAOYSA-N
XLogP4.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 54.84
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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Related Compounds

3-(2,4-dichloro-6-methylphenyl)-5,5-dimethylpyrrolidine-2,4-dione
CID 142928635
3-(2,4-dichloro-6-methylphenyl)-8-methoxy-1-azaspiro[4.4]nonane-2,4-dione
CID 67439161
3-(2,4-dichloro-6-methylphenyl)-8-ethoxy-8-methyl-1-azaspiro[4.5]decane-2,4-dione
CID 90688550
5-chloro-7-methyl-2,3-dihydro-1H-inden-1-amine
CID 91618885
7-chloro-4,5,8-trimethyl-3,4-dihydro-2H-naphthalen-1-one
CID 115417433
3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-methoxy-8-methyl-1-azaspiro[4.5]decan-2-one
CID 91363989
3-[5-(3-chloro-4-fluorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90927481
(1S)-7-chloro-4,5,8-trimethyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115417703
(1R)-6-chloro-8-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 130624873
2,2,6,6-tetramethyl-4-[2-methyl-5-(2,4,6-trichlorophenyl)phenyl]oxane-3,5-dione
CID 91079311
5,7-dichloro-N,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115417669
4-chloro-2-ethyl-6-methylaniline
CID 3018019

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-6-methylphenyl)-5,6-dimethyl-3a,4,5,6,7,7a-hexahydroindene-1,3-dione?
The IUPAC name of 2-(2,4-dichloro-6-methylphenyl)-5,6-dimethyl-3a,4,5,6,7,7a-hexahydroindene-1,3-dione (CID 91175314) is 2-(2,4-dichloro-6-methylphenyl)-5,6-dimethyl-3a,4,5,6,7,7a-hexahydroindene-1,3-dione.
What is the SMILES notation for 2-(2,4-dichloro-6-methylphenyl)-5,6-dimethyl-3a,4,5,6,7,7a-hexahydroindene-1,3-dione?
The canonical SMILES for 2-(2,4-dichloro-6-methylphenyl)-5,6-dimethyl-3a,4,5,6,7,7a-hexahydroindene-1,3-dione is Cc1cc(Cl)cc(Cl)c1C1C(=O)C2CC(C)C(C)CC2C1=O.
What is the InChIKey of 2-(2,4-dichloro-6-methylphenyl)-5,6-dimethyl-3a,4,5,6,7,7a-hexahydroindene-1,3-dione?
The InChIKey is DHHRCLHIEQENKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2O2/c1-8-5-12-13(6-9(8)2)18(22)16(17(12)21)15-10(3)4-11(19)7-14(15)20/h4,7-9,12-13,16H,5-6H2,1-3H3.
What are the key properties of 2-(2,4-dichloro-6-methylphenyl)-5,6-dimethyl-3a,4,5,6,7,7a-hexahydroindene-1,3-dione?
2-(2,4-dichloro-6-methylphenyl)-5,6-dimethyl-3a,4,5,6,7,7a-hexahydroindene-1,3-dione has a molecular weight of 339.26 g/mol, XLogP of 4.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichloro-6-methylphenyl)-5,6-dimethyl-3a,4,5,6,7,7a-hexahydroindene-1,3-dione is sourced from PubChem (CID 91175314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).