2-[1-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile

C14H16BrN3O — CID 84604824

IUPAC2-[1-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile
SMILESCC1(C)CNC(=O)C(CC#N)N1c1ccccc1Br
InChIInChI=1S/C14H16BrN3O/c1-14(2)9-17-13(19)12(7-8-16)18(14)11-6-4-3-5-10(11)15/h3-6,12H,7,9H2,1-2H3,(H,17,19)
InChIKeyZHBYVEIYOKKGCS-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.45
Rot. Bonds2

About 2-[1-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile

2-[1-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile (PubChem CID 84604824) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 2-[1-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile
PubChem CID84604824
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name2-[1-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile
SMILESCC1(C)CNC(=O)C(CC#N)N1c1ccccc1Br
InChIInChI=1S/C14H16BrN3O/c1-14(2)9-17-13(19)12(7-8-16)18(14)11-6-4-3-5-10(11)15/h3-6,12H,7,9H2,1-2H3,(H,17,19)
InChIKeyZHBYVEIYOKKGCS-UHFFFAOYSA-N
XLogP2.45
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604807
2-[1-(2-bromophenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile
CID 117025663
2-[4-(2-bromophenyl)-1-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile
CID 84604848
2-[4-(2-bromophenyl)-1,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604814
2-[1-(2-bromophenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604841
1-(2-bromophenyl)-6-ethylpiperazine-2,5-dione
CID 64962424
2-[1-(3-bromo-4-methylphenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84610671
2-[4-(3-bromophenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604801
2-[1-(2-bromophenyl)-6-methyl-3-oxopiperazin-2-yl]acetic acid
CID 84607556
1-(2-bromophenyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione
CID 64962329
2-[1-(4-bromo-3-methylphenyl)-6-methyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604822
1-(2-bromophenyl)-3-(2-hydroxyethyl)-5,5-dimethylpiperazin-2-one
CID 84607837

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[1-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile (CID 84604824) is 2-[1-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[1-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile is CC1(C)CNC(=O)C(CC#N)N1c1ccccc1Br.
What is the InChIKey of 2-[1-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile?
The InChIKey is ZHBYVEIYOKKGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-14(2)9-17-13(19)12(7-8-16)18(14)11-6-4-3-5-10(11)15/h3-6,12H,7,9H2,1-2H3,(H,17,19).
What are the key properties of 2-[1-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile?
2-[1-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile has a molecular weight of 322.21 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile is sourced from PubChem (CID 84604824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).