6-chloro-3,3-dimethyl-2,4-dihydronaphthalen-1-one

C12H13ClO — CID 84621207

IUPAC6-chloro-3,3-dimethyl-2,4-dihydronaphthalen-1-one
SMILESCC1(C)CC(=O)c2ccc(Cl)cc2C1
InChIInChI=1S/C12H13ClO/c1-12(2)6-8-5-9(13)3-4-10(8)11(14)7-12/h3-5H,6-7H2,1-2H3
InChIKeySHMBLNKQWJXSHK-UHFFFAOYSA-N
MW208.69 g/mol
LogP3.50
Rot. Bonds

About 6-chloro-3,3-dimethyl-2,4-dihydronaphthalen-1-one

6-chloro-3,3-dimethyl-2,4-dihydronaphthalen-1-one (PubChem CID 84621207) has the molecular formula C12H13ClO and a molecular weight of 208.69 g/mol. Its IUPAC name is 6-chloro-3,3-dimethyl-2,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name6-chloro-3,3-dimethyl-2,4-dihydronaphthalen-1-one
PubChem CID84621207
Molecular FormulaC12H13ClO
Molecular Weight208.69 g/mol
Exact Mass208.07
IUPAC Name6-chloro-3,3-dimethyl-2,4-dihydronaphthalen-1-one
SMILESCC1(C)CC(=O)c2ccc(Cl)cc2C1
InChIInChI=1S/C12H13ClO/c1-12(2)6-8-5-9(13)3-4-10(8)11(14)7-12/h3-5H,6-7H2,1-2H3
InChIKeySHMBLNKQWJXSHK-UHFFFAOYSA-N
XLogP3.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-fluoro-3,3-dimethyl-2,4-dihydronaphthalen-1-one
CID 138749776
ethane;6-ethyl-3,3-dimethyl-2,4-dihydronaphthalen-1-one
CID 145183093
2-[(2,4-dichlorophenyl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 134088126
3,3-dimethyl-2,4-dihydrotetracene-1,6,11-trione
CID 13130307
6-chloro-2,2-dimethyl-3,4-dihydronaphthalen-1-one
CID 14957672
1-(2,4-dichlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
CID 5267551
5-chloro-3H-indene-1,2-dione
CID 11074006
7-chloro-10-hydroxy-3,3-dimethyl-2,4-dihydroacridine-1,9-dione
CID 623984
6-chloro-3,3-dimethyl-1-methylsulfanyl-4H-isoquinoline
CID 71580138
2-[2-(3-chlorophenyl)ethynyl]-7,7-dimethyl-6,8-dihydroquinolin-5-one
CID 11347416
methyl 2-amino-6-chloro-3-oxo-1H-indene-2-carboxylate;hydrochloride
CID 19710615
5-chloro-3,3-bis(trifluoromethyl)-2H-inden-1-one
CID 167432461

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3,3-dimethyl-2,4-dihydronaphthalen-1-one?
The IUPAC name of 6-chloro-3,3-dimethyl-2,4-dihydronaphthalen-1-one (CID 84621207) is 6-chloro-3,3-dimethyl-2,4-dihydronaphthalen-1-one.
What is the SMILES notation for 6-chloro-3,3-dimethyl-2,4-dihydronaphthalen-1-one?
The canonical SMILES for 6-chloro-3,3-dimethyl-2,4-dihydronaphthalen-1-one is CC1(C)CC(=O)c2ccc(Cl)cc2C1.
What is the InChIKey of 6-chloro-3,3-dimethyl-2,4-dihydronaphthalen-1-one?
The InChIKey is SHMBLNKQWJXSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO/c1-12(2)6-8-5-9(13)3-4-10(8)11(14)7-12/h3-5H,6-7H2,1-2H3.
What are the key properties of 6-chloro-3,3-dimethyl-2,4-dihydronaphthalen-1-one?
6-chloro-3,3-dimethyl-2,4-dihydronaphthalen-1-one has a molecular weight of 208.69 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3,3-dimethyl-2,4-dihydronaphthalen-1-one is sourced from PubChem (CID 84621207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).