5-bromo-2-methylisoquinolin-1-one

C10H8BrNO — CID 82388860

IUPAC5-bromo-2-methylisoquinolin-1-one
SMILESCn1ccc2c(Br)cccc2c1=O
InChIInChI=1S/C10H8BrNO/c1-12-6-5-7-8(10(12)13)3-2-4-9(7)11/h2-6H,1H3
InChIKeyATCBXWHELADABE-UHFFFAOYSA-N
MW238.08 g/mol
LogP2.30
Rot. Bonds

About 5-bromo-2-methylisoquinolin-1-one

5-bromo-2-methylisoquinolin-1-one (PubChem CID 82388860) has the molecular formula C10H8BrNO and a molecular weight of 238.08 g/mol. Its IUPAC name is 5-bromo-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name5-bromo-2-methylisoquinolin-1-one
PubChem CID82388860
Molecular FormulaC10H8BrNO
Molecular Weight238.08 g/mol
Exact Mass236.98
IUPAC Name5-bromo-2-methylisoquinolin-1-one
SMILESCn1ccc2c(Br)cccc2c1=O
InChIInChI=1S/C10H8BrNO/c1-12-6-5-7-8(10(12)13)3-2-4-9(7)11/h2-6H,1H3
InChIKeyATCBXWHELADABE-UHFFFAOYSA-N
XLogP2.30
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methylisoquinolin-1-one?
The IUPAC name of 5-bromo-2-methylisoquinolin-1-one (CID 82388860) is 5-bromo-2-methylisoquinolin-1-one.
What is the SMILES notation for 5-bromo-2-methylisoquinolin-1-one?
The canonical SMILES for 5-bromo-2-methylisoquinolin-1-one is Cn1ccc2c(Br)cccc2c1=O.
What is the InChIKey of 5-bromo-2-methylisoquinolin-1-one?
The InChIKey is ATCBXWHELADABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO/c1-12-6-5-7-8(10(12)13)3-2-4-9(7)11/h2-6H,1H3.
What are the key properties of 5-bromo-2-methylisoquinolin-1-one?
5-bromo-2-methylisoquinolin-1-one has a molecular weight of 238.08 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methylisoquinolin-1-one is sourced from PubChem (CID 82388860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).