5-bromo-8-chloro-3,4-dihydro-2H-isoquinolin-1-one

C9H7BrClNO — CID 66159184

IUPAC5-bromo-8-chloro-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2c(Br)ccc(Cl)c21
InChIInChI=1S/C9H7BrClNO/c10-6-1-2-7(11)8-5(6)3-4-12-9(8)13/h1-2H,3-4H2,(H,12,13)
InChIKeyRXDPHNQHIIYKBV-UHFFFAOYSA-N
MW260.52 g/mol
LogP2.39
Rot. Bonds

About 5-bromo-8-chloro-3,4-dihydro-2H-isoquinolin-1-one

5-bromo-8-chloro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 66159184) has the molecular formula C9H7BrClNO and a molecular weight of 260.52 g/mol. Its IUPAC name is 5-bromo-8-chloro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-bromo-8-chloro-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID66159184
Molecular FormulaC9H7BrClNO
Molecular Weight260.52 g/mol
Exact Mass258.94
IUPAC Name5-bromo-8-chloro-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2c(Br)ccc(Cl)c21
InChIInChI=1S/C9H7BrClNO/c10-6-1-2-7(11)8-5(6)3-4-12-9(8)13/h1-2H,3-4H2,(H,12,13)
InChIKeyRXDPHNQHIIYKBV-UHFFFAOYSA-N
XLogP2.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.52
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-Bromo-1,2,3,4-tetrahydroisoquinolin-1-one
CID 21865472
Ethyl 5-bromo-2-chlorobenzamide
CID 974924
5-bromo-2-chloro-N-(cyclohexylmethyl)benzamide
CID 2547713
5-Bromo-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-one
CID 81586157
4-Bromo-7-chloroisoindolin-1-one
CID 130064759
8-bromo-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 64280692
8-chloro-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 66807377
5-Bromo-6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-one
CID 130876453
8-chloro-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 169261004
5-chloro-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 169261169
6-bromo-7-chloro-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 177917501
6-bromo-5-chloro-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 177917593

Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-chloro-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 5-bromo-8-chloro-3,4-dihydro-2H-isoquinolin-1-one (CID 66159184) is 5-bromo-8-chloro-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 5-bromo-8-chloro-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 5-bromo-8-chloro-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2c(Br)ccc(Cl)c21.
What is the InChIKey of 5-bromo-8-chloro-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is RXDPHNQHIIYKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClNO/c10-6-1-2-7(11)8-5(6)3-4-12-9(8)13/h1-2H,3-4H2,(H,12,13).
What are the key properties of 5-bromo-8-chloro-3,4-dihydro-2H-isoquinolin-1-one?
5-bromo-8-chloro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 260.52 g/mol, XLogP of 2.39, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-chloro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 66159184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).