3,5-difluoro-4-(5-oxo-1,4-diazepan-1-yl)benzonitrile

C12H11F2N3O — CID 78988335

IUPAC3,5-difluoro-4-(5-oxo-1,4-diazepan-1-yl)benzonitrile
SMILESN#Cc1cc(F)c(N2CCNC(=O)CC2)c(F)c1
InChIInChI=1S/C12H11F2N3O/c13-9-5-8(7-15)6-10(14)12(9)17-3-1-11(18)16-2-4-17/h5-6H,1-4H2,(H,16,18)
InChIKeyUDFYPZFRNUNRIC-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.16
Rot. Bonds1

About 3,5-difluoro-4-(5-oxo-1,4-diazepan-1-yl)benzonitrile

3,5-difluoro-4-(5-oxo-1,4-diazepan-1-yl)benzonitrile (PubChem CID 78988335) has the molecular formula C12H11F2N3O and a molecular weight of 251.24 g/mol. Its IUPAC name is 3,5-difluoro-4-(5-oxo-1,4-diazepan-1-yl)benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-(5-oxo-1,4-diazepan-1-yl)benzonitrile
PubChem CID78988335
Molecular FormulaC12H11F2N3O
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name3,5-difluoro-4-(5-oxo-1,4-diazepan-1-yl)benzonitrile
SMILESN#Cc1cc(F)c(N2CCNC(=O)CC2)c(F)c1
InChIInChI=1S/C12H11F2N3O/c13-9-5-8(7-15)6-10(14)12(9)17-3-1-11(18)16-2-4-17/h5-6H,1-4H2,(H,16,18)
InChIKeyUDFYPZFRNUNRIC-UHFFFAOYSA-N
XLogP1.16
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(5-oxo-1,4-diazepan-1-yl)benzonitrile?
The IUPAC name of 3,5-difluoro-4-(5-oxo-1,4-diazepan-1-yl)benzonitrile (CID 78988335) is 3,5-difluoro-4-(5-oxo-1,4-diazepan-1-yl)benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-(5-oxo-1,4-diazepan-1-yl)benzonitrile?
The canonical SMILES for 3,5-difluoro-4-(5-oxo-1,4-diazepan-1-yl)benzonitrile is N#Cc1cc(F)c(N2CCNC(=O)CC2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(5-oxo-1,4-diazepan-1-yl)benzonitrile?
The InChIKey is UDFYPZFRNUNRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O/c13-9-5-8(7-15)6-10(14)12(9)17-3-1-11(18)16-2-4-17/h5-6H,1-4H2,(H,16,18).
What are the key properties of 3,5-difluoro-4-(5-oxo-1,4-diazepan-1-yl)benzonitrile?
3,5-difluoro-4-(5-oxo-1,4-diazepan-1-yl)benzonitrile has a molecular weight of 251.24 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(5-oxo-1,4-diazepan-1-yl)benzonitrile is sourced from PubChem (CID 78988335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).