8-bromo-4,4-dimethyl-2,3-dihydroisoquinolin-1-one

C11H12BrNO — CID 133054201

IUPAC8-bromo-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
SMILESCC1(C)CNC(=O)c2c(Br)cccc21
InChIInChI=1S/C11H12BrNO/c1-11(2)6-13-10(14)9-7(11)4-3-5-8(9)12/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyWSICFDXBJWLZSH-UHFFFAOYSA-N
MW254.13 g/mol
LogP2.47
Rot. Bonds

About 8-bromo-4,4-dimethyl-2,3-dihydroisoquinolin-1-one

8-bromo-4,4-dimethyl-2,3-dihydroisoquinolin-1-one (PubChem CID 133054201) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 8-bromo-4,4-dimethyl-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-bromo-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
PubChem CID133054201
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name8-bromo-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
SMILESCC1(C)CNC(=O)c2c(Br)cccc21
InChIInChI=1S/C11H12BrNO/c1-11(2)6-13-10(14)9-7(11)4-3-5-8(9)12/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyWSICFDXBJWLZSH-UHFFFAOYSA-N
XLogP2.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 8-bromo-4,4-dimethyl-2,3-dihydroisoquinolin-1-one (CID 133054201) is 8-bromo-4,4-dimethyl-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-bromo-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 8-bromo-4,4-dimethyl-2,3-dihydroisoquinolin-1-one is CC1(C)CNC(=O)c2c(Br)cccc21.
What is the InChIKey of 8-bromo-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The InChIKey is WSICFDXBJWLZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-11(2)6-13-10(14)9-7(11)4-3-5-8(9)12/h3-5H,6H2,1-2H3,(H,13,14).
What are the key properties of 8-bromo-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
8-bromo-4,4-dimethyl-2,3-dihydroisoquinolin-1-one has a molecular weight of 254.13 g/mol, XLogP of 2.47, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4,4-dimethyl-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 133054201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).