5-bromo-3-cyclopropyl-2-methylisoquinolin-1-one

C13H12BrNO — CID 82378712

IUPAC5-bromo-3-cyclopropyl-2-methylisoquinolin-1-one
SMILESCn1c(C2CC2)cc2c(Br)cccc2c1=O
InChIInChI=1S/C13H12BrNO/c1-15-12(8-5-6-8)7-10-9(13(15)16)3-2-4-11(10)14/h2-4,7-8H,5-6H2,1H3
InChIKeyDLGVQBKPLNPACW-UHFFFAOYSA-N
MW278.15 g/mol
LogP3.18
Rot. Bonds1

About 5-bromo-3-cyclopropyl-2-methylisoquinolin-1-one

5-bromo-3-cyclopropyl-2-methylisoquinolin-1-one (PubChem CID 82378712) has the molecular formula C13H12BrNO and a molecular weight of 278.15 g/mol. Its IUPAC name is 5-bromo-3-cyclopropyl-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name5-bromo-3-cyclopropyl-2-methylisoquinolin-1-one
PubChem CID82378712
Molecular FormulaC13H12BrNO
Molecular Weight278.15 g/mol
Exact Mass277.01
IUPAC Name5-bromo-3-cyclopropyl-2-methylisoquinolin-1-one
SMILESCn1c(C2CC2)cc2c(Br)cccc2c1=O
InChIInChI=1S/C13H12BrNO/c1-15-12(8-5-6-8)7-10-9(13(15)16)3-2-4-11(10)14/h2-4,7-8H,5-6H2,1H3
InChIKeyDLGVQBKPLNPACW-UHFFFAOYSA-N
XLogP3.18
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-cyclopropyl-2-methylisoquinolin-1-one?
The IUPAC name of 5-bromo-3-cyclopropyl-2-methylisoquinolin-1-one (CID 82378712) is 5-bromo-3-cyclopropyl-2-methylisoquinolin-1-one.
What is the SMILES notation for 5-bromo-3-cyclopropyl-2-methylisoquinolin-1-one?
The canonical SMILES for 5-bromo-3-cyclopropyl-2-methylisoquinolin-1-one is Cn1c(C2CC2)cc2c(Br)cccc2c1=O.
What is the InChIKey of 5-bromo-3-cyclopropyl-2-methylisoquinolin-1-one?
The InChIKey is DLGVQBKPLNPACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO/c1-15-12(8-5-6-8)7-10-9(13(15)16)3-2-4-11(10)14/h2-4,7-8H,5-6H2,1H3.
What are the key properties of 5-bromo-3-cyclopropyl-2-methylisoquinolin-1-one?
5-bromo-3-cyclopropyl-2-methylisoquinolin-1-one has a molecular weight of 278.15 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-cyclopropyl-2-methylisoquinolin-1-one is sourced from PubChem (CID 82378712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).