6-bromo-1-ethyl-2H-isoquinolin-3-one

C11H10BrNO — CID 59107795

IUPAC6-bromo-1-ethyl-2H-isoquinolin-3-one
SMILESCCc1[nH]c(=O)cc2cc(Br)ccc12
InChIInChI=1S/C11H10BrNO/c1-2-10-9-4-3-8(12)5-7(9)6-11(14)13-10/h3-6H,2H2,1H3,(H,13,14)
InChIKeyJVOKYZYRLDQVQF-UHFFFAOYSA-N
MW252.11 g/mol
LogP2.85
Rot. Bonds1

About 6-bromo-1-ethyl-2H-isoquinolin-3-one

6-bromo-1-ethyl-2H-isoquinolin-3-one (PubChem CID 59107795) has the molecular formula C11H10BrNO and a molecular weight of 252.11 g/mol. Its IUPAC name is 6-bromo-1-ethyl-2H-isoquinolin-3-one.

Molecular Properties

Compound Name6-bromo-1-ethyl-2H-isoquinolin-3-one
PubChem CID59107795
Molecular FormulaC11H10BrNO
Molecular Weight252.11 g/mol
Exact Mass250.99
IUPAC Name6-bromo-1-ethyl-2H-isoquinolin-3-one
SMILESCCc1[nH]c(=O)cc2cc(Br)ccc12
InChIInChI=1S/C11H10BrNO/c1-2-10-9-4-3-8(12)5-7(9)6-11(14)13-10/h3-6H,2H2,1H3,(H,13,14)
InChIKeyJVOKYZYRLDQVQF-UHFFFAOYSA-N
XLogP2.85
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-ethyl-2H-isoquinolin-3-one?
The IUPAC name of 6-bromo-1-ethyl-2H-isoquinolin-3-one (CID 59107795) is 6-bromo-1-ethyl-2H-isoquinolin-3-one.
What is the SMILES notation for 6-bromo-1-ethyl-2H-isoquinolin-3-one?
The canonical SMILES for 6-bromo-1-ethyl-2H-isoquinolin-3-one is CCc1[nH]c(=O)cc2cc(Br)ccc12.
What is the InChIKey of 6-bromo-1-ethyl-2H-isoquinolin-3-one?
The InChIKey is JVOKYZYRLDQVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO/c1-2-10-9-4-3-8(12)5-7(9)6-11(14)13-10/h3-6H,2H2,1H3,(H,13,14).
What are the key properties of 6-bromo-1-ethyl-2H-isoquinolin-3-one?
6-bromo-1-ethyl-2H-isoquinolin-3-one has a molecular weight of 252.11 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-ethyl-2H-isoquinolin-3-one is sourced from PubChem (CID 59107795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).