2-(5-bromo-3-methyl-2-pyridinyl)-4H-isoquinoline-1,3-dione

C15H11BrN2O2 — CID 83170627

IUPAC2-(5-bromo-3-methyl-2-pyridinyl)-4H-isoquinoline-1,3-dione
SMILESCc1cc(Br)cnc1N1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C15H11BrN2O2/c1-9-6-11(16)8-17-14(9)18-13(19)7-10-4-2-3-5-12(10)15(18)20/h2-6,8H,7H2,1H3
InChIKeyLASRAVDJYYNRHR-UHFFFAOYSA-N
MW331.17 g/mol
LogP2.88
Rot. Bonds1

About 2-(5-bromo-3-methyl-2-pyridinyl)-4H-isoquinoline-1,3-dione

2-(5-bromo-3-methyl-2-pyridinyl)-4H-isoquinoline-1,3-dione (PubChem CID 83170627) has the molecular formula C15H11BrN2O2 and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-(5-bromo-3-methyl-2-pyridinyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(5-bromo-3-methyl-2-pyridinyl)-4H-isoquinoline-1,3-dione
PubChem CID83170627
Molecular FormulaC15H11BrN2O2
Molecular Weight331.17 g/mol
Exact Mass330.00
IUPAC Name2-(5-bromo-3-methyl-2-pyridinyl)-4H-isoquinoline-1,3-dione
SMILESCc1cc(Br)cnc1N1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C15H11BrN2O2/c1-9-6-11(16)8-17-14(9)18-13(19)7-10-4-2-3-5-12(10)15(18)20/h2-6,8H,7H2,1H3
InChIKeyLASRAVDJYYNRHR-UHFFFAOYSA-N
XLogP2.88
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(5-bromo-3-methyl-2-pyridinyl)-4H-isoquinoline-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

2-(5-bromo-2-pyridinyl)-4H-isoquinoline-1,3-dione
CID 4002162
1-(5-bromo-3-methyl-2-pyridinyl)-5-(methylamino)-3H-indol-2-one
CID 115148506
2-(5-bromo-2-chlorophenyl)-4H-isoquinoline-1,3-dione
CID 62908091
2-(4-amino-2-methylphenyl)-4H-isoquinoline-1,3-dione
CID 43123740
2-(3-hydroxy-4-methylphenyl)-4H-isoquinoline-1,3-dione
CID 64795157
3-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methylbenzonitrile
CID 62105268
2-(4-bromo-2,5-difluorophenyl)-4H-isoquinoline-1,3-dione
CID 107612785
2-[(5-bromo-3-methyl-2-pyridinyl)methyl]isoindole-1,3-dione
CID 134217108
6-(1,3-dioxo-4H-isoquinolin-2-yl)pyridine-3-carboxylic acid
CID 63260234
2-[4-(aminomethyl)-1-methylpyrazol-5-yl]-4H-isoquinoline-1,3-dione
CID 79503931
1-(5-bromo-3-methyl-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79718724
2-(1,3-dioxo-4H-isoquinolin-2-yl)-5-methylthiophene-3-carboxylic acid
CID 63617679

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-methyl-2-pyridinyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-(5-bromo-3-methyl-2-pyridinyl)-4H-isoquinoline-1,3-dione (CID 83170627) is 2-(5-bromo-3-methyl-2-pyridinyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-(5-bromo-3-methyl-2-pyridinyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-(5-bromo-3-methyl-2-pyridinyl)-4H-isoquinoline-1,3-dione is Cc1cc(Br)cnc1N1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of 2-(5-bromo-3-methyl-2-pyridinyl)-4H-isoquinoline-1,3-dione?
The InChIKey is LASRAVDJYYNRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2/c1-9-6-11(16)8-17-14(9)18-13(19)7-10-4-2-3-5-12(10)15(18)20/h2-6,8H,7H2,1H3.
What are the key properties of 2-(5-bromo-3-methyl-2-pyridinyl)-4H-isoquinoline-1,3-dione?
2-(5-bromo-3-methyl-2-pyridinyl)-4H-isoquinoline-1,3-dione has a molecular weight of 331.17 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-methyl-2-pyridinyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 83170627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).