8-bromo-3,3,4,4-tetramethyl-2H-naphthalen-1-one

C14H17BrO — CID 168848283

IUPAC8-bromo-3,3,4,4-tetramethyl-2H-naphthalen-1-one
SMILESCC1(C)CC(=O)c2c(Br)cccc2C1(C)C
InChIInChI=1S/C14H17BrO/c1-13(2)8-11(16)12-9(14(13,3)4)6-5-7-10(12)15/h5-7H,8H2,1-4H3
InChIKeyPAGLOTAPHYUGLL-UHFFFAOYSA-N
MW281.19 g/mol
LogP4.34
Rot. Bonds

About 8-bromo-3,3,4,4-tetramethyl-2H-naphthalen-1-one

8-bromo-3,3,4,4-tetramethyl-2H-naphthalen-1-one (PubChem CID 168848283) has the molecular formula C14H17BrO and a molecular weight of 281.19 g/mol. Its IUPAC name is 8-bromo-3,3,4,4-tetramethyl-2H-naphthalen-1-one.

Molecular Properties

Compound Name8-bromo-3,3,4,4-tetramethyl-2H-naphthalen-1-one
PubChem CID168848283
Molecular FormulaC14H17BrO
Molecular Weight281.19 g/mol
Exact Mass280.05
IUPAC Name8-bromo-3,3,4,4-tetramethyl-2H-naphthalen-1-one
SMILESCC1(C)CC(=O)c2c(Br)cccc2C1(C)C
InChIInChI=1S/C14H17BrO/c1-13(2)8-11(16)12-9(14(13,3)4)6-5-7-10(12)15/h5-7H,8H2,1-4H3
InChIKeyPAGLOTAPHYUGLL-UHFFFAOYSA-N
XLogP4.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3,3,4,4-tetramethyl-2H-naphthalen-1-one?
The IUPAC name of 8-bromo-3,3,4,4-tetramethyl-2H-naphthalen-1-one (CID 168848283) is 8-bromo-3,3,4,4-tetramethyl-2H-naphthalen-1-one.
What is the SMILES notation for 8-bromo-3,3,4,4-tetramethyl-2H-naphthalen-1-one?
The canonical SMILES for 8-bromo-3,3,4,4-tetramethyl-2H-naphthalen-1-one is CC1(C)CC(=O)c2c(Br)cccc2C1(C)C.
What is the InChIKey of 8-bromo-3,3,4,4-tetramethyl-2H-naphthalen-1-one?
The InChIKey is PAGLOTAPHYUGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO/c1-13(2)8-11(16)12-9(14(13,3)4)6-5-7-10(12)15/h5-7H,8H2,1-4H3.
What are the key properties of 8-bromo-3,3,4,4-tetramethyl-2H-naphthalen-1-one?
8-bromo-3,3,4,4-tetramethyl-2H-naphthalen-1-one has a molecular weight of 281.19 g/mol, XLogP of 4.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3,3,4,4-tetramethyl-2H-naphthalen-1-one is sourced from PubChem (CID 168848283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).