7-bromo-3,4-dihydro-2H-isoquinolin-1-one

C9H8BrNO — CID 25067330

IUPAC7-bromo-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(Br)cc21
InChIInChI=1S/C9H8BrNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-2,5H,3-4H2,(H,11,12)
InChIKeyDRDDOAWCDDBYHZ-UHFFFAOYSA-N
MW226.07 g/mol
LogP1.74
Rot. Bonds

About 7-bromo-3,4-dihydro-2H-isoquinolin-1-one

7-bromo-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 25067330) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is 7-bromo-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-bromo-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID25067330
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name7-bromo-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(Br)cc21
InChIInChI=1S/C9H8BrNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-2,5H,3-4H2,(H,11,12)
InChIKeyDRDDOAWCDDBYHZ-UHFFFAOYSA-N
XLogP1.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3,4-dihydroisoquinolin-1(2H)-one
CID 150896
3,4-dihydro-5-methyl-1(2H)-isoquinolinone
CID 148140
3-Methyl-3,4-dihydroisoquinolin-1(2H)-one
CID 2826771
5-Bromo-1,2-dihydroisoquinolin-1-one
CID 10466183
3-bromo-N-propylbenzamide
CID 3118655
N-(2-aminoethyl)-4-bromobenzamide
CID 10847785
3-bromo-N-(4-phenylbutyl)benzamide
CID 2057509
n-Benzyl-4-bromobenzamide
CID 781117
3-bromo-N-cyclopropylbenzamide
CID 896152
3-bromo-N-(3-phenylpropyl)benzamide
CID 2169887
2-bromo-N-(2-phenylethyl)benzamide
CID 673840
5-Bromo-1,2,3,4-tetrahydroisoquinolin-1-one
CID 21865472

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-bromo-3,4-dihydro-2H-isoquinolin-1-one (CID 25067330) is 7-bromo-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-bromo-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-bromo-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2ccc(Br)cc21.
What is the InChIKey of 7-bromo-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is DRDDOAWCDDBYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-2,5H,3-4H2,(H,11,12).
What are the key properties of 7-bromo-3,4-dihydro-2H-isoquinolin-1-one?
7-bromo-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 226.07 g/mol, XLogP of 1.74, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 25067330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).