3-fluoro-5-[(5-oxopyrrolidin-3-yl)amino]benzonitrile

C11H10FN3O — CID 106189059

IUPAC3-fluoro-5-[(5-oxopyrrolidin-3-yl)amino]benzonitrile
SMILESN#Cc1cc(F)cc(NC2CNC(=O)C2)c1
InChIInChI=1S/C11H10FN3O/c12-8-1-7(5-13)2-9(3-8)15-10-4-11(16)14-6-10/h1-3,10,15H,4,6H2,(H,14,16)
InChIKeyHHYHWWPPLULNCT-UHFFFAOYSA-N
MW219.22 g/mol
LogP1.00
Rot. Bonds2

About 3-fluoro-5-[(5-oxopyrrolidin-3-yl)amino]benzonitrile

3-fluoro-5-[(5-oxopyrrolidin-3-yl)amino]benzonitrile (PubChem CID 106189059) has the molecular formula C11H10FN3O and a molecular weight of 219.22 g/mol. Its IUPAC name is 3-fluoro-5-[(5-oxopyrrolidin-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(5-oxopyrrolidin-3-yl)amino]benzonitrile
PubChem CID106189059
Molecular FormulaC11H10FN3O
Molecular Weight219.22 g/mol
Exact Mass219.08
IUPAC Name3-fluoro-5-[(5-oxopyrrolidin-3-yl)amino]benzonitrile
SMILESN#Cc1cc(F)cc(NC2CNC(=O)C2)c1
InChIInChI=1S/C11H10FN3O/c12-8-1-7(5-13)2-9(3-8)15-10-4-11(16)14-6-10/h1-3,10,15H,4,6H2,(H,14,16)
InChIKeyHHYHWWPPLULNCT-UHFFFAOYSA-N
XLogP1.00
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(5-oxopyrrolidin-3-yl)amino]benzonitrile?
The IUPAC name of 3-fluoro-5-[(5-oxopyrrolidin-3-yl)amino]benzonitrile (CID 106189059) is 3-fluoro-5-[(5-oxopyrrolidin-3-yl)amino]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[(5-oxopyrrolidin-3-yl)amino]benzonitrile?
The canonical SMILES for 3-fluoro-5-[(5-oxopyrrolidin-3-yl)amino]benzonitrile is N#Cc1cc(F)cc(NC2CNC(=O)C2)c1.
What is the InChIKey of 3-fluoro-5-[(5-oxopyrrolidin-3-yl)amino]benzonitrile?
The InChIKey is HHYHWWPPLULNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O/c12-8-1-7(5-13)2-9(3-8)15-10-4-11(16)14-6-10/h1-3,10,15H,4,6H2,(H,14,16).
What are the key properties of 3-fluoro-5-[(5-oxopyrrolidin-3-yl)amino]benzonitrile?
3-fluoro-5-[(5-oxopyrrolidin-3-yl)amino]benzonitrile has a molecular weight of 219.22 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(5-oxopyrrolidin-3-yl)amino]benzonitrile is sourced from PubChem (CID 106189059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).