6-(6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylhexanenitrile

C16H17FN2O2 — CID 106712908

IUPAC6-(6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCN1C(=O)C(=O)c2ccc(F)cc21
InChIInChI=1S/C16H17FN2O2/c1-16(2,10-18)7-3-4-8-19-13-9-11(17)5-6-12(13)14(20)15(19)21/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyNVSLCKNDZZKRCI-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.08
Rot. Bonds5

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

6-(6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylhexanenitrile (PubChem CID 106712908) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 6-(6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylhexanenitrile
PubChem CID106712908
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name6-(6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCN1C(=O)C(=O)c2ccc(F)cc21
InChIInChI=1S/C16H17FN2O2/c1-16(2,10-18)7-3-4-8-19-13-9-11(17)5-6-12(13)14(20)15(19)21/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyNVSLCKNDZZKRCI-UHFFFAOYSA-N
XLogP3.08
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylhexanenitrile (CID 106712908) is 6-(6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCN1C(=O)C(=O)c2ccc(F)cc21.
What is the InChIKey of 6-(6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylhexanenitrile?
The InChIKey is NVSLCKNDZZKRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-16(2,10-18)7-3-4-8-19-13-9-11(17)5-6-12(13)14(20)15(19)21/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 6-(6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylhexanenitrile?
6-(6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylhexanenitrile has a molecular weight of 288.32 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106712908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).