2-[4-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile

C14H16BrN3O — CID 84604807

IUPAC2-[4-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile
SMILESCC1(C)CN(c2ccccc2Br)C(=O)C(CC#N)N1
InChIInChI=1S/C14H16BrN3O/c1-14(2)9-18(12-6-4-3-5-10(12)15)13(19)11(17-14)7-8-16/h3-6,11,17H,7,9H2,1-2H3
InChIKeyQOORPTSHOLFZBR-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.45
Rot. Bonds2

About 2-[4-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile

2-[4-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile (PubChem CID 84604807) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 2-[4-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile
PubChem CID84604807
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name2-[4-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile
SMILESCC1(C)CN(c2ccccc2Br)C(=O)C(CC#N)N1
InChIInChI=1S/C14H16BrN3O/c1-14(2)9-18(12-6-4-3-5-10(12)15)13(19)11(17-14)7-8-16/h3-6,11,17H,7,9H2,1-2H3
InChIKeyQOORPTSHOLFZBR-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

1-(2-bromophenyl)-3-(2-hydroxyethyl)-5,5-dimethylpiperazin-2-one
CID 84607837
2-[1-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604824
2-[4-(2-bromophenyl)-1-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile
CID 84604848
2-[4-(4-bromophenyl)-6,6-dimethyl-3-oxo-1,4-diazepan-2-yl]acetonitrile
CID 84610731
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
2-[1-(2-bromophenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile
CID 117025663
2-[4-(3-bromophenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604801
1-(2-bromophenyl)-3-propan-2-ylpiperazine-2,5-dione
CID 64962438
2-[4-(3-bromophenyl)-7-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile
CID 84604871
2-(3,3-diethyl-2,4-dihydro-1H-isoquinolin-1-yl)acetonitrile
CID 132609346
2-[(9S,9aR,10R)-9-hydroxy-9-methyl-6-oxo-7,8,9a,10-tetrahydropyrido[1,2-a]indol-10-yl]acetonitrile
CID 44516168

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[4-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile (CID 84604807) is 2-[4-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile is CC1(C)CN(c2ccccc2Br)C(=O)C(CC#N)N1.
What is the InChIKey of 2-[4-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile?
The InChIKey is QOORPTSHOLFZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-14(2)9-18(12-6-4-3-5-10(12)15)13(19)11(17-14)7-8-16/h3-6,11,17H,7,9H2,1-2H3.
What are the key properties of 2-[4-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile?
2-[4-(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-[4-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile is sourced from PubChem (CID 84604807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).