3-(6,7-difluoro-2,3-dihydroindol-1-yl)-3-oxopropanenitrile

C11H8F2N2O — CID 126790730

IUPAC3-(6,7-difluoro-2,3-dihydroindol-1-yl)-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCc2ccc(F)c(F)c21
InChIInChI=1S/C11H8F2N2O/c12-8-2-1-7-4-6-15(9(16)3-5-14)11(7)10(8)13/h1-2H,3-4,6H2
InChIKeyLCGCGDMBYPOMBN-UHFFFAOYSA-N
MW222.19 g/mol
LogP1.77
Rot. Bonds1

About 3-(6,7-difluoro-2,3-dihydroindol-1-yl)-3-oxopropanenitrile

3-(6,7-difluoro-2,3-dihydroindol-1-yl)-3-oxopropanenitrile (PubChem CID 126790730) has the molecular formula C11H8F2N2O and a molecular weight of 222.19 g/mol. Its IUPAC name is 3-(6,7-difluoro-2,3-dihydroindol-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(6,7-difluoro-2,3-dihydroindol-1-yl)-3-oxopropanenitrile
PubChem CID126790730
Molecular FormulaC11H8F2N2O
Molecular Weight222.19 g/mol
Exact Mass222.06
IUPAC Name3-(6,7-difluoro-2,3-dihydroindol-1-yl)-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCc2ccc(F)c(F)c21
InChIInChI=1S/C11H8F2N2O/c12-8-2-1-7-4-6-15(9(16)3-5-14)11(7)10(8)13/h1-2H,3-4,6H2
InChIKeyLCGCGDMBYPOMBN-UHFFFAOYSA-N
XLogP1.77
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(6,7-difluoro-2,3-dihydroindol-1-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(6,7-difluoro-2,3-dihydroindol-1-yl)-3-oxopropanenitrile (CID 126790730) is 3-(6,7-difluoro-2,3-dihydroindol-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(6,7-difluoro-2,3-dihydroindol-1-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(6,7-difluoro-2,3-dihydroindol-1-yl)-3-oxopropanenitrile is N#CCC(=O)N1CCc2ccc(F)c(F)c21.
What is the InChIKey of 3-(6,7-difluoro-2,3-dihydroindol-1-yl)-3-oxopropanenitrile?
The InChIKey is LCGCGDMBYPOMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O/c12-8-2-1-7-4-6-15(9(16)3-5-14)11(7)10(8)13/h1-2H,3-4,6H2.
What are the key properties of 3-(6,7-difluoro-2,3-dihydroindol-1-yl)-3-oxopropanenitrile?
3-(6,7-difluoro-2,3-dihydroindol-1-yl)-3-oxopropanenitrile has a molecular weight of 222.19 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-difluoro-2,3-dihydroindol-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 126790730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).