6-bromo-2-methyl-3,4-dihydroisoquinolin-1-one

C10H10BrNO — CID 66612874

IUPAC6-bromo-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2cc(Br)ccc2C1=O
InChIInChI=1S/C10H10BrNO/c1-12-5-4-7-6-8(11)2-3-9(7)10(12)13/h2-3,6H,4-5H2,1H3
InChIKeyCXTSDEBVHHLITG-UHFFFAOYSA-N
MW240.10 g/mol
LogP2.08
Rot. Bonds

About 6-bromo-2-methyl-3,4-dihydroisoquinolin-1-one

6-bromo-2-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 66612874) has the molecular formula C10H10BrNO and a molecular weight of 240.10 g/mol. Its IUPAC name is 6-bromo-2-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-bromo-2-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID66612874
Molecular FormulaC10H10BrNO
Molecular Weight240.10 g/mol
Exact Mass238.99
IUPAC Name6-bromo-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2cc(Br)ccc2C1=O
InChIInChI=1S/C10H10BrNO/c1-12-5-4-7-6-8(11)2-3-9(7)10(12)13/h2-3,6H,4-5H2,1H3
InChIKeyCXTSDEBVHHLITG-UHFFFAOYSA-N
XLogP2.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.10
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-bromo-2-methyl-3,4-dihydroisoquinolin-1-one (CID 66612874) is 6-bromo-2-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-bromo-2-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-bromo-2-methyl-3,4-dihydroisoquinolin-1-one is CN1CCc2cc(Br)ccc2C1=O.
What is the InChIKey of 6-bromo-2-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is CXTSDEBVHHLITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO/c1-12-5-4-7-6-8(11)2-3-9(7)10(12)13/h2-3,6H,4-5H2,1H3.
What are the key properties of 6-bromo-2-methyl-3,4-dihydroisoquinolin-1-one?
6-bromo-2-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 240.10 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 66612874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).