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

C10H9BrClNO — CID 66159185

IUPAC5-bromo-8-chloro-3-methyl-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC1Cc2c(Br)ccc(Cl)c2C(=O)N1
InChIInChI=1S/C10H9BrClNO/c1-5-4-6-7(11)2-3-8(12)9(6)10(14)13-5/h2-3,5H,4H2,1H3,(H,13,14)
InChIKeyNEAYTEYKJZJBNK-UHFFFAOYSA-N
MW274.54 g/mol
LogP2.78
Rot. Bonds

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

5-bromo-8-chloro-3-methyl-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 66159185) has the molecular formula C10H9BrClNO and a molecular weight of 274.54 g/mol. Its IUPAC name is 5-bromo-8-chloro-3-methyl-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-bromo-8-chloro-3-methyl-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID66159185
Molecular FormulaC10H9BrClNO
Molecular Weight274.54 g/mol
Exact Mass272.96
IUPAC Name5-bromo-8-chloro-3-methyl-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC1Cc2c(Br)ccc(Cl)c2C(=O)N1
InChIInChI=1S/C10H9BrClNO/c1-5-4-6-7(11)2-3-8(12)9(6)10(14)13-5/h2-3,5H,4H2,1H3,(H,13,14)
InChIKeyNEAYTEYKJZJBNK-UHFFFAOYSA-N
XLogP2.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.54
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-chloro-3-methyl-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 5-bromo-8-chloro-3-methyl-3,4-dihydro-2H-isoquinolin-1-one (CID 66159185) is 5-bromo-8-chloro-3-methyl-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 5-bromo-8-chloro-3-methyl-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 5-bromo-8-chloro-3-methyl-3,4-dihydro-2H-isoquinolin-1-one is CC1Cc2c(Br)ccc(Cl)c2C(=O)N1.
What is the InChIKey of 5-bromo-8-chloro-3-methyl-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is NEAYTEYKJZJBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClNO/c1-5-4-6-7(11)2-3-8(12)9(6)10(14)13-5/h2-3,5H,4H2,1H3,(H,13,14).
What are the key properties of 5-bromo-8-chloro-3-methyl-3,4-dihydro-2H-isoquinolin-1-one?
5-bromo-8-chloro-3-methyl-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 274.54 g/mol, XLogP of 2.78, 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-methyl-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 66159185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).