4-(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile

C14H12BrFN2O2 — CID 65252928

IUPAC4-(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCN1C(=O)C(=O)c2cc(F)cc(Br)c21
InChIInChI=1S/C14H12BrFN2O2/c1-14(2,7-17)3-4-18-11-9(12(19)13(18)20)5-8(16)6-10(11)15/h5-6H,3-4H2,1-2H3
InChIKeyILMFTEOYRPCIIR-UHFFFAOYSA-N
MW339.16 g/mol
LogP3.06
Rot. Bonds3

About 4-(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile

4-(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile (PubChem CID 65252928) has the molecular formula C14H12BrFN2O2 and a molecular weight of 339.16 g/mol. Its IUPAC name is 4-(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile
PubChem CID65252928
Molecular FormulaC14H12BrFN2O2
Molecular Weight339.16 g/mol
Exact Mass338.01
IUPAC Name4-(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCN1C(=O)C(=O)c2cc(F)cc(Br)c21
InChIInChI=1S/C14H12BrFN2O2/c1-14(2,7-17)3-4-18-11-9(12(19)13(18)20)5-8(16)6-10(11)15/h5-6H,3-4H2,1-2H3
InChIKeyILMFTEOYRPCIIR-UHFFFAOYSA-N
XLogP3.06
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile (CID 65252928) is 4-(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile is CC(C)(C#N)CCN1C(=O)C(=O)c2cc(F)cc(Br)c21.
What is the InChIKey of 4-(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile?
The InChIKey is ILMFTEOYRPCIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O2/c1-14(2,7-17)3-4-18-11-9(12(19)13(18)20)5-8(16)6-10(11)15/h5-6H,3-4H2,1-2H3.
What are the key properties of 4-(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile?
4-(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile has a molecular weight of 339.16 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65252928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).