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

C15H8BrF2NO2 — CID 107612785

IUPAC2-(4-bromo-2,5-difluorophenyl)-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)N1c1cc(F)c(Br)cc1F
InChIInChI=1S/C15H8BrF2NO2/c16-10-6-12(18)13(7-11(10)17)19-14(20)5-8-3-1-2-4-9(8)15(19)21/h1-4,6-7H,5H2
InChIKeyKKGHJLLRAFVMPU-UHFFFAOYSA-N
MW352.13 g/mol
LogP3.46
Rot. Bonds1

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

2-(4-bromo-2,5-difluorophenyl)-4H-isoquinoline-1,3-dione (PubChem CID 107612785) has the molecular formula C15H8BrF2NO2 and a molecular weight of 352.13 g/mol. Its IUPAC name is 2-(4-bromo-2,5-difluorophenyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(4-bromo-2,5-difluorophenyl)-4H-isoquinoline-1,3-dione
PubChem CID107612785
Molecular FormulaC15H8BrF2NO2
Molecular Weight352.13 g/mol
Exact Mass350.97
IUPAC Name2-(4-bromo-2,5-difluorophenyl)-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)N1c1cc(F)c(Br)cc1F
InChIInChI=1S/C15H8BrF2NO2/c16-10-6-12(18)13(7-11(10)17)19-14(20)5-8-3-1-2-4-9(8)15(19)21/h1-4,6-7H,5H2
InChIKeyKKGHJLLRAFVMPU-UHFFFAOYSA-N
XLogP3.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.13
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluoro-4-hydroxyphenyl)-4H-isoquinoline-1,3-dione
CID 64788256
2-(5-bromo-2-chlorophenyl)-4H-isoquinoline-1,3-dione
CID 62908091
2-(1,3-dioxo-4H-isoquinolin-2-yl)benzonitrile
CID 43089357
2-(4-amino-2-methylphenyl)-4H-isoquinoline-1,3-dione
CID 43123740
2-(2-amino-4-hydroxyphenyl)-4H-isoquinoline-1,3-dione
CID 107698096
4-(4-bromo-2,5-difluorophenyl)thiomorpholine-3,5-dione
CID 107612783
2-(5-bromo-3-methyl-2-pyridinyl)-4H-isoquinoline-1,3-dione
CID 83170627
2-[2-(1-aminoethyl)phenyl]-4H-isoquinoline-1,3-dione
CID 43653734
2-(5-bromo-2-pyridinyl)-4H-isoquinoline-1,3-dione
CID 4002162
3-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methylbenzonitrile
CID 62105268
2-(3-hydroxy-4-methylphenyl)-4H-isoquinoline-1,3-dione
CID 64795157
(1,3-dioxo-4H-isoquinolin-2-yl)methyl-trifluoroboranuide
CID 63703881

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-difluorophenyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-(4-bromo-2,5-difluorophenyl)-4H-isoquinoline-1,3-dione (CID 107612785) is 2-(4-bromo-2,5-difluorophenyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-(4-bromo-2,5-difluorophenyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-(4-bromo-2,5-difluorophenyl)-4H-isoquinoline-1,3-dione is O=C1Cc2ccccc2C(=O)N1c1cc(F)c(Br)cc1F.
What is the InChIKey of 2-(4-bromo-2,5-difluorophenyl)-4H-isoquinoline-1,3-dione?
The InChIKey is KKGHJLLRAFVMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrF2NO2/c16-10-6-12(18)13(7-11(10)17)19-14(20)5-8-3-1-2-4-9(8)15(19)21/h1-4,6-7H,5H2.
What are the key properties of 2-(4-bromo-2,5-difluorophenyl)-4H-isoquinoline-1,3-dione?
2-(4-bromo-2,5-difluorophenyl)-4H-isoquinoline-1,3-dione has a molecular weight of 352.13 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-difluorophenyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 107612785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).