2-bromo-3-fluoro-4-(3-oxopiperazin-1-yl)benzonitrile

C11H9BrFN3O — CID 107533129

IUPAC2-bromo-3-fluoro-4-(3-oxopiperazin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCNC(=O)C2)c(F)c1Br
InChIInChI=1S/C11H9BrFN3O/c12-10-7(5-14)1-2-8(11(10)13)16-4-3-15-9(17)6-16/h1-2H,3-4,6H2,(H,15,17)
InChIKeyQJABUINRHDORLA-UHFFFAOYSA-N
MW298.12 g/mol
LogP1.40
Rot. Bonds1

About 2-bromo-3-fluoro-4-(3-oxopiperazin-1-yl)benzonitrile

2-bromo-3-fluoro-4-(3-oxopiperazin-1-yl)benzonitrile (PubChem CID 107533129) has the molecular formula C11H9BrFN3O and a molecular weight of 298.12 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(3-oxopiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(3-oxopiperazin-1-yl)benzonitrile
PubChem CID107533129
Molecular FormulaC11H9BrFN3O
Molecular Weight298.12 g/mol
Exact Mass296.99
IUPAC Name2-bromo-3-fluoro-4-(3-oxopiperazin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCNC(=O)C2)c(F)c1Br
InChIInChI=1S/C11H9BrFN3O/c12-10-7(5-14)1-2-8(11(10)13)16-4-3-15-9(17)6-16/h1-2H,3-4,6H2,(H,15,17)
InChIKeyQJABUINRHDORLA-UHFFFAOYSA-N
XLogP1.40
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.12
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(3-oxopiperazin-1-yl)benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-(3-oxopiperazin-1-yl)benzonitrile (CID 107533129) is 2-bromo-3-fluoro-4-(3-oxopiperazin-1-yl)benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-(3-oxopiperazin-1-yl)benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-(3-oxopiperazin-1-yl)benzonitrile is N#Cc1ccc(N2CCNC(=O)C2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-(3-oxopiperazin-1-yl)benzonitrile?
The InChIKey is QJABUINRHDORLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN3O/c12-10-7(5-14)1-2-8(11(10)13)16-4-3-15-9(17)6-16/h1-2H,3-4,6H2,(H,15,17).
What are the key properties of 2-bromo-3-fluoro-4-(3-oxopiperazin-1-yl)benzonitrile?
2-bromo-3-fluoro-4-(3-oxopiperazin-1-yl)benzonitrile has a molecular weight of 298.12 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(3-oxopiperazin-1-yl)benzonitrile is sourced from PubChem (CID 107533129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).