4,8-difluoro-3-iodo-2H-isoquinolin-1-one

C9H4F2INO — CID 170115692

IUPAC4,8-difluoro-3-iodo-2H-isoquinolin-1-one
SMILESO=c1[nH]c(I)c(F)c2cccc(F)c12
InChIInChI=1S/C9H4F2INO/c10-5-3-1-2-4-6(5)9(14)13-8(12)7(4)11/h1-3H,(H,13,14)
InChIKeyZJHPHQVSTQVNOT-UHFFFAOYSA-N
MW307.04 g/mol
LogP2.41
Rot. Bonds

About 4,8-difluoro-3-iodo-2H-isoquinolin-1-one

4,8-difluoro-3-iodo-2H-isoquinolin-1-one (PubChem CID 170115692) has the molecular formula C9H4F2INO and a molecular weight of 307.04 g/mol. Its IUPAC name is 4,8-difluoro-3-iodo-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4,8-difluoro-3-iodo-2H-isoquinolin-1-one
PubChem CID170115692
Molecular FormulaC9H4F2INO
Molecular Weight307.04 g/mol
Exact Mass306.93
IUPAC Name4,8-difluoro-3-iodo-2H-isoquinolin-1-one
SMILESO=c1[nH]c(I)c(F)c2cccc(F)c12
InChIInChI=1S/C9H4F2INO/c10-5-3-1-2-4-6(5)9(14)13-8(12)7(4)11/h1-3H,(H,13,14)
InChIKeyZJHPHQVSTQVNOT-UHFFFAOYSA-N
XLogP2.41
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.04
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4,8-difluoro-3-iodo-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,8-difluoro-3-methyl-2H-isoquinolin-1-one
CID 175981431
8-fluoro-4-(trifluoromethyl)-2H-isoquinolin-1-one
CID 115063130
8-fluoro-3,5-dimethyl-2H-isoquinolin-1-one
CID 114517571
8-fluoro-1H-quinazoline-2,4-dione
CID 10080993
5-fluoro-2-methyl-3H-quinazolin-4-one
CID 135438096
7-fluoro-1,2-dihydroindazol-3-one
CID 24729194
4-ethyl-5-fluoro-2H-isoquinolin-1-one
CID 115063173
2,5-difluoro-3-iodochromen-4-one
CID 141326158
5-fluoro-2H-isoquinolin-1-one
CID 22250167
8-fluoro-4-[(1R)-1-(methylamino)ethyl]-2H-phthalazin-1-one
CID 175872979
5-fluoro-2-(1-hydroxyethenyl)-3H-quinazolin-4-one
CID 143679562
2-chloro-5-fluoro-3-methyl-1H-quinolin-4-one
CID 87412868

Frequently Asked Questions

What is the IUPAC name of 4,8-difluoro-3-iodo-2H-isoquinolin-1-one?
The IUPAC name of 4,8-difluoro-3-iodo-2H-isoquinolin-1-one (CID 170115692) is 4,8-difluoro-3-iodo-2H-isoquinolin-1-one.
What is the SMILES notation for 4,8-difluoro-3-iodo-2H-isoquinolin-1-one?
The canonical SMILES for 4,8-difluoro-3-iodo-2H-isoquinolin-1-one is O=c1[nH]c(I)c(F)c2cccc(F)c12.
What is the InChIKey of 4,8-difluoro-3-iodo-2H-isoquinolin-1-one?
The InChIKey is ZJHPHQVSTQVNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F2INO/c10-5-3-1-2-4-6(5)9(14)13-8(12)7(4)11/h1-3H,(H,13,14).
What are the key properties of 4,8-difluoro-3-iodo-2H-isoquinolin-1-one?
4,8-difluoro-3-iodo-2H-isoquinolin-1-one has a molecular weight of 307.04 g/mol, XLogP of 2.41, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-difluoro-3-iodo-2H-isoquinolin-1-one is sourced from PubChem (CID 170115692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).