4-(6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile

C14H13FN2O2 — CID 65253611

IUPAC4-(6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCN1C(=O)C(=O)c2ccc(F)cc21
InChIInChI=1S/C14H13FN2O2/c1-14(2,8-16)5-6-17-11-7-9(15)3-4-10(11)12(18)13(17)19/h3-4,7H,5-6H2,1-2H3
InChIKeySKNBWXVEWMUGGX-UHFFFAOYSA-N
MW260.27 g/mol
LogP2.29
Rot. Bonds3

About 4-(6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile

4-(6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile (PubChem CID 65253611) has the molecular formula C14H13FN2O2 and a molecular weight of 260.27 g/mol. Its IUPAC name is 4-(6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile
PubChem CID65253611
Molecular FormulaC14H13FN2O2
Molecular Weight260.27 g/mol
Exact Mass260.10
IUPAC Name4-(6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCN1C(=O)C(=O)c2ccc(F)cc21
InChIInChI=1S/C14H13FN2O2/c1-14(2,8-16)5-6-17-11-7-9(15)3-4-10(11)12(18)13(17)19/h3-4,7H,5-6H2,1-2H3
InChIKeySKNBWXVEWMUGGX-UHFFFAOYSA-N
XLogP2.29
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(6-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-(6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile (CID 65253611) is 4-(6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile is CC(C)(C#N)CCN1C(=O)C(=O)c2ccc(F)cc21.
What is the InChIKey of 4-(6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile?
The InChIKey is SKNBWXVEWMUGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2/c1-14(2,8-16)5-6-17-11-7-9(15)3-4-10(11)12(18)13(17)19/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 4-(6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile?
4-(6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile has a molecular weight of 260.27 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65253611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).