2-fluoro-6-[(2-oxoazepan-3-yl)amino]benzonitrile

C13H14FN3O — CID 2805569

IUPAC2-fluoro-6-[(2-oxoazepan-3-yl)amino]benzonitrile
SMILESN#Cc1c(F)cccc1NC1CCCCNC1=O
InChIInChI=1S/C13H14FN3O/c14-10-4-3-6-11(9(10)8-15)17-12-5-1-2-7-16-13(12)18/h3-4,6,12,17H,1-2,5,7H2,(H,16,18)
InChIKeyYVWKULYZZLDDNR-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.78
Rot. Bonds2

About 2-fluoro-6-[(2-oxoazepan-3-yl)amino]benzonitrile

2-fluoro-6-[(2-oxoazepan-3-yl)amino]benzonitrile (PubChem CID 2805569) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 2-fluoro-6-[(2-oxoazepan-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[(2-oxoazepan-3-yl)amino]benzonitrile
PubChem CID2805569
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name2-fluoro-6-[(2-oxoazepan-3-yl)amino]benzonitrile
SMILESN#Cc1c(F)cccc1NC1CCCCNC1=O
InChIInChI=1S/C13H14FN3O/c14-10-4-3-6-11(9(10)8-15)17-12-5-1-2-7-16-13(12)18/h3-4,6,12,17H,1-2,5,7H2,(H,16,18)
InChIKeyYVWKULYZZLDDNR-UHFFFAOYSA-N
XLogP1.78
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(2-oxoazepan-3-yl)amino]benzonitrile?
The IUPAC name of 2-fluoro-6-[(2-oxoazepan-3-yl)amino]benzonitrile (CID 2805569) is 2-fluoro-6-[(2-oxoazepan-3-yl)amino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[(2-oxoazepan-3-yl)amino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[(2-oxoazepan-3-yl)amino]benzonitrile is N#Cc1c(F)cccc1NC1CCCCNC1=O.
What is the InChIKey of 2-fluoro-6-[(2-oxoazepan-3-yl)amino]benzonitrile?
The InChIKey is YVWKULYZZLDDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c14-10-4-3-6-11(9(10)8-15)17-12-5-1-2-7-16-13(12)18/h3-4,6,12,17H,1-2,5,7H2,(H,16,18).
What are the key properties of 2-fluoro-6-[(2-oxoazepan-3-yl)amino]benzonitrile?
2-fluoro-6-[(2-oxoazepan-3-yl)amino]benzonitrile has a molecular weight of 247.27 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(2-oxoazepan-3-yl)amino]benzonitrile is sourced from PubChem (CID 2805569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).