1-(4-bromo-3-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)ethanone

C14H17BrO2 — CID 22490884

IUPAC1-(4-bromo-3-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)ethanone
SMILESCC(=O)c1cc2c(c(Br)c1O)C(C)(C)CCC2
InChIInChI=1S/C14H17BrO2/c1-8(16)10-7-9-5-4-6-14(2,3)11(9)12(15)13(10)17/h7,17H,4-6H2,1-3H3
InChIKeyHTQVFDBYFUDVPH-UHFFFAOYSA-N
MW297.19 g/mol
LogP3.97
Rot. Bonds1

About 1-(4-bromo-3-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)ethanone

1-(4-bromo-3-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)ethanone (PubChem CID 22490884) has the molecular formula C14H17BrO2 and a molecular weight of 297.19 g/mol. Its IUPAC name is 1-(4-bromo-3-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromo-3-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)ethanone
PubChem CID22490884
Molecular FormulaC14H17BrO2
Molecular Weight297.19 g/mol
Exact Mass296.04
IUPAC Name1-(4-bromo-3-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)ethanone
SMILESCC(=O)c1cc2c(c(Br)c1O)C(C)(C)CCC2
InChIInChI=1S/C14H17BrO2/c1-8(16)10-7-9-5-4-6-14(2,3)11(9)12(15)13(10)17/h7,17H,4-6H2,1-3H3
InChIKeyHTQVFDBYFUDVPH-UHFFFAOYSA-N
XLogP3.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)ethanone?
The IUPAC name of 1-(4-bromo-3-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)ethanone (CID 22490884) is 1-(4-bromo-3-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)ethanone.
What is the SMILES notation for 1-(4-bromo-3-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)ethanone?
The canonical SMILES for 1-(4-bromo-3-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)ethanone is CC(=O)c1cc2c(c(Br)c1O)C(C)(C)CCC2.
What is the InChIKey of 1-(4-bromo-3-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)ethanone?
The InChIKey is HTQVFDBYFUDVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO2/c1-8(16)10-7-9-5-4-6-14(2,3)11(9)12(15)13(10)17/h7,17H,4-6H2,1-3H3.
What are the key properties of 1-(4-bromo-3-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)ethanone?
1-(4-bromo-3-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)ethanone has a molecular weight of 297.19 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)ethanone is sourced from PubChem (CID 22490884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).