2-[1-(2-bromophenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile

C14H16BrN3O — CID 84604841

IUPAC2-[1-(2-bromophenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
SMILESCC1CN(c2ccccc2Br)C(CC#N)C(=O)N1C
InChIInChI=1S/C14H16BrN3O/c1-10-9-18(12-6-4-3-5-11(12)15)13(7-8-16)14(19)17(10)2/h3-6,10,13H,7,9H2,1-2H3
InChIKeyHFLQHKINWUDPIU-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.40
Rot. Bonds2

About 2-[1-(2-bromophenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile

2-[1-(2-bromophenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile (PubChem CID 84604841) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 2-[1-(2-bromophenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2-bromophenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
PubChem CID84604841
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name2-[1-(2-bromophenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
SMILESCC1CN(c2ccccc2Br)C(CC#N)C(=O)N1C
InChIInChI=1S/C14H16BrN3O/c1-10-9-18(12-6-4-3-5-11(12)15)13(7-8-16)14(19)17(10)2/h3-6,10,13H,7,9H2,1-2H3
InChIKeyHFLQHKINWUDPIU-UHFFFAOYSA-N
XLogP2.40
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-bromophenyl)-1,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604814
2-[1-(3-bromo-4-methylphenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84610682
2-[4-(2-bromophenyl)-1-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile
CID 84604848
2-[1-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604824
2-[4-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604807
2-[1-(3-bromophenyl)-4,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604839
1-(2-bromophenyl)-3-(hydroxymethyl)-4,5-dimethyl-1,4-diazepan-2-one
CID 84608108
2-[1-(3-bromo-4-methylphenyl)-4,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84610675
2-[1-(2-bromophenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile
CID 117025663
2-[1-(3-bromophenyl)-4-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile
CID 84604856
2-[1-(3-bromo-4-methylphenyl)-5-methyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604826
2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetonitrile
CID 84765176

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromophenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[1-(2-bromophenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile (CID 84604841) is 2-[1-(2-bromophenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2-bromophenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[1-(2-bromophenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile is CC1CN(c2ccccc2Br)C(CC#N)C(=O)N1C.
What is the InChIKey of 2-[1-(2-bromophenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile?
The InChIKey is HFLQHKINWUDPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-10-9-18(12-6-4-3-5-11(12)15)13(7-8-16)14(19)17(10)2/h3-6,10,13H,7,9H2,1-2H3.
What are the key properties of 2-[1-(2-bromophenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile?
2-[1-(2-bromophenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile has a molecular weight of 322.21 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromophenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile is sourced from PubChem (CID 84604841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).