3-bromo-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile

C13H14BrN3O — CID 82797520

IUPAC3-bromo-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile
SMILESCC1(C)C(=O)NCCN1c1ccc(C#N)cc1Br
InChIInChI=1S/C13H14BrN3O/c1-13(2)12(18)16-5-6-17(13)11-4-3-9(8-15)7-10(11)14/h3-4,7H,5-6H2,1-2H3,(H,16,18)
InChIKeyQCKSRGREYXPARM-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.04
Rot. Bonds1

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

3-bromo-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile (PubChem CID 82797520) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 3-bromo-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile
PubChem CID82797520
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name3-bromo-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile
SMILESCC1(C)C(=O)NCCN1c1ccc(C#N)cc1Br
InChIInChI=1S/C13H14BrN3O/c1-13(2)12(18)16-5-6-17(13)11-4-3-9(8-15)7-10(11)14/h3-4,7H,5-6H2,1-2H3,(H,16,18)
InChIKeyQCKSRGREYXPARM-UHFFFAOYSA-N
XLogP2.04
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile?
The IUPAC name of 3-bromo-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile (CID 82797520) is 3-bromo-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile.
What is the SMILES notation for 3-bromo-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile?
The canonical SMILES for 3-bromo-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile is CC1(C)C(=O)NCCN1c1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile?
The InChIKey is QCKSRGREYXPARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-13(2)12(18)16-5-6-17(13)11-4-3-9(8-15)7-10(11)14/h3-4,7H,5-6H2,1-2H3,(H,16,18).
What are the key properties of 3-bromo-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile?
3-bromo-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile has a molecular weight of 308.18 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile is sourced from PubChem (CID 82797520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).