6-bromo-7-methoxy-1,1-dimethyl-3,4-dihydronaphthalen-2-one

C13H15BrO2 — CID 54578543

IUPAC6-bromo-7-methoxy-1,1-dimethyl-3,4-dihydronaphthalen-2-one
SMILESCOc1cc2c(cc1Br)CCC(=O)C2(C)C
InChIInChI=1S/C13H15BrO2/c1-13(2)9-7-11(16-3)10(14)6-8(9)4-5-12(13)15/h6-7H,4-5H2,1-3H3
InChIKeyBCYSBQVQSCOMEH-UHFFFAOYSA-N
MW283.17 g/mol
LogP3.25
Rot. Bonds1

About 6-bromo-7-methoxy-1,1-dimethyl-3,4-dihydronaphthalen-2-one

6-bromo-7-methoxy-1,1-dimethyl-3,4-dihydronaphthalen-2-one (PubChem CID 54578543) has the molecular formula C13H15BrO2 and a molecular weight of 283.17 g/mol. Its IUPAC name is 6-bromo-7-methoxy-1,1-dimethyl-3,4-dihydronaphthalen-2-one.

Molecular Properties

Compound Name6-bromo-7-methoxy-1,1-dimethyl-3,4-dihydronaphthalen-2-one
PubChem CID54578543
Molecular FormulaC13H15BrO2
Molecular Weight283.17 g/mol
Exact Mass282.03
IUPAC Name6-bromo-7-methoxy-1,1-dimethyl-3,4-dihydronaphthalen-2-one
SMILESCOc1cc2c(cc1Br)CCC(=O)C2(C)C
InChIInChI=1S/C13H15BrO2/c1-13(2)9-7-11(16-3)10(14)6-8(9)4-5-12(13)15/h6-7H,4-5H2,1-3H3
InChIKeyBCYSBQVQSCOMEH-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-methoxy-1,1-dimethyl-3,4-dihydronaphthalen-2-one?
The IUPAC name of 6-bromo-7-methoxy-1,1-dimethyl-3,4-dihydronaphthalen-2-one (CID 54578543) is 6-bromo-7-methoxy-1,1-dimethyl-3,4-dihydronaphthalen-2-one.
What is the SMILES notation for 6-bromo-7-methoxy-1,1-dimethyl-3,4-dihydronaphthalen-2-one?
The canonical SMILES for 6-bromo-7-methoxy-1,1-dimethyl-3,4-dihydronaphthalen-2-one is COc1cc2c(cc1Br)CCC(=O)C2(C)C.
What is the InChIKey of 6-bromo-7-methoxy-1,1-dimethyl-3,4-dihydronaphthalen-2-one?
The InChIKey is BCYSBQVQSCOMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2/c1-13(2)9-7-11(16-3)10(14)6-8(9)4-5-12(13)15/h6-7H,4-5H2,1-3H3.
What are the key properties of 6-bromo-7-methoxy-1,1-dimethyl-3,4-dihydronaphthalen-2-one?
6-bromo-7-methoxy-1,1-dimethyl-3,4-dihydronaphthalen-2-one has a molecular weight of 283.17 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-methoxy-1,1-dimethyl-3,4-dihydronaphthalen-2-one is sourced from PubChem (CID 54578543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).