4-chloro-4-fluoro-2-methylisoquinoline-1,3-dione

C10H7ClFNO2 — CID 146167022

IUPAC4-chloro-4-fluoro-2-methylisoquinoline-1,3-dione
SMILESCN1C(=O)c2ccccc2C(F)(Cl)C1=O
InChIInChI=1S/C10H7ClFNO2/c1-13-8(14)6-4-2-3-5-7(6)10(11,12)9(13)15/h2-5H,1H3
InChIKeyBUIFSPZGMYXXOZ-UHFFFAOYSA-N
MW227.62 g/mol
LogP1.66
Rot. Bonds

About 4-chloro-4-fluoro-2-methylisoquinoline-1,3-dione

4-chloro-4-fluoro-2-methylisoquinoline-1,3-dione (PubChem CID 146167022) has the molecular formula C10H7ClFNO2 and a molecular weight of 227.62 g/mol. Its IUPAC name is 4-chloro-4-fluoro-2-methylisoquinoline-1,3-dione.

Molecular Properties

Compound Name4-chloro-4-fluoro-2-methylisoquinoline-1,3-dione
PubChem CID146167022
Molecular FormulaC10H7ClFNO2
Molecular Weight227.62 g/mol
Exact Mass227.01
IUPAC Name4-chloro-4-fluoro-2-methylisoquinoline-1,3-dione
SMILESCN1C(=O)c2ccccc2C(F)(Cl)C1=O
InChIInChI=1S/C10H7ClFNO2/c1-13-8(14)6-4-2-3-5-7(6)10(11,12)9(13)15/h2-5H,1H3
InChIKeyBUIFSPZGMYXXOZ-UHFFFAOYSA-N
XLogP1.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.62
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-4-fluoro-2-methylisoquinoline-1,3-dione 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

2-methylisoquinoline-1,3,4(2H)-trione
CID 1714901
2-(2-Phenylethyl)-1,3(2H,4H)-isoquinolinedione
CID 713096
2-Methyl-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 349436
2-(3-chlorobenzyl)-1,3(2H,4H)-isoquinolinedione
CID 1475564
2-benzyl-1,3(2H,4H)-isoquinolinedione
CID 272514
2-Methyl-1,2,3,4-tetrahydroisoquinolin-1-one
CID 5325742
Isoquinoline-1,3,4-trione, 2-ethyl-
CID 182620
1,3(2H,4H)-Isoquinolinedione, 2,4,4-triallyl-
CID 56739
2-Ethyl-1,2,3,4-tetrahydroisoquinolin-1-one
CID 4495329
2-(Prop-2-yn-1-yl)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 10397859
1,3(2H,4H)-Isoquinolinedione, 4,4-difluoro-
CID 71758215
2-(2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetamide
CID 10376622

Frequently Asked Questions

What is the IUPAC name of 4-chloro-4-fluoro-2-methylisoquinoline-1,3-dione?
The IUPAC name of 4-chloro-4-fluoro-2-methylisoquinoline-1,3-dione (CID 146167022) is 4-chloro-4-fluoro-2-methylisoquinoline-1,3-dione.
What is the SMILES notation for 4-chloro-4-fluoro-2-methylisoquinoline-1,3-dione?
The canonical SMILES for 4-chloro-4-fluoro-2-methylisoquinoline-1,3-dione is CN1C(=O)c2ccccc2C(F)(Cl)C1=O.
What is the InChIKey of 4-chloro-4-fluoro-2-methylisoquinoline-1,3-dione?
The InChIKey is BUIFSPZGMYXXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFNO2/c1-13-8(14)6-4-2-3-5-7(6)10(11,12)9(13)15/h2-5H,1H3.
What are the key properties of 4-chloro-4-fluoro-2-methylisoquinoline-1,3-dione?
4-chloro-4-fluoro-2-methylisoquinoline-1,3-dione has a molecular weight of 227.62 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-fluoro-2-methylisoquinoline-1,3-dione is sourced from PubChem (CID 146167022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).