2-[1-(3-bromo-4-methylphenyl)-5-methyl-3-oxopiperazin-2-yl]acetonitrile

C14H16BrN3O — CID 84604826

IUPAC2-[1-(3-bromo-4-methylphenyl)-5-methyl-3-oxopiperazin-2-yl]acetonitrile
SMILESCc1ccc(N2CC(C)NC(=O)C2CC#N)cc1Br
InChIInChI=1S/C14H16BrN3O/c1-9-3-4-11(7-12(9)15)18-8-10(2)17-14(19)13(18)5-6-16/h3-4,7,10,13H,5,8H2,1-2H3,(H,17,19)
InChIKeyOKWDDYADJYHVKA-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.36
Rot. Bonds2

About 2-[1-(3-bromo-4-methylphenyl)-5-methyl-3-oxopiperazin-2-yl]acetonitrile

2-[1-(3-bromo-4-methylphenyl)-5-methyl-3-oxopiperazin-2-yl]acetonitrile (PubChem CID 84604826) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 2-[1-(3-bromo-4-methylphenyl)-5-methyl-3-oxopiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(3-bromo-4-methylphenyl)-5-methyl-3-oxopiperazin-2-yl]acetonitrile
PubChem CID84604826
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name2-[1-(3-bromo-4-methylphenyl)-5-methyl-3-oxopiperazin-2-yl]acetonitrile
SMILESCc1ccc(N2CC(C)NC(=O)C2CC#N)cc1Br
InChIInChI=1S/C14H16BrN3O/c1-9-3-4-11(7-12(9)15)18-8-10(2)17-14(19)13(18)5-6-16/h3-4,7,10,13H,5,8H2,1-2H3,(H,17,19)
InChIKeyOKWDDYADJYHVKA-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3-bromo-4-methylphenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84610682
2-[1-(3-bromo-4-methylphenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84610671
2-[1-(3-bromo-4-methylphenyl)-4,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84610675
2-[1-(4-bromo-3-methylphenyl)-6-methyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604822
4-(3-bromo-4-methylphenyl)-3-(2-hydroxyethyl)-1,4-diazepan-2-one
CID 84608009
2-[1-(3-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-yl]acetonitrile
CID 117021410
3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-6-methyl-1,4-diazepan-2-one
CID 84607013
2-[1-(4-bromo-2-methylphenyl)-3-oxo-1,4-diazepan-2-yl]acetonitrile
CID 84604852
3-(2-aminoethyl)-4-(3-bromo-4-methylphenyl)-5-methylpiperazin-2-one
CID 84606875
1-(3-bromo-4-methylphenyl)-3,3,5-trimethyl-1,4-diazepan-2-one
CID 84606522
1-(3-bromo-4-methylphenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile
CID 117022358
1-(3-bromo-4-methylphenyl)-3-(hydroxymethyl)-4,6-dimethylpiperazin-2-one
CID 84607852

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-4-methylphenyl)-5-methyl-3-oxopiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[1-(3-bromo-4-methylphenyl)-5-methyl-3-oxopiperazin-2-yl]acetonitrile (CID 84604826) is 2-[1-(3-bromo-4-methylphenyl)-5-methyl-3-oxopiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-(3-bromo-4-methylphenyl)-5-methyl-3-oxopiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[1-(3-bromo-4-methylphenyl)-5-methyl-3-oxopiperazin-2-yl]acetonitrile is Cc1ccc(N2CC(C)NC(=O)C2CC#N)cc1Br.
What is the InChIKey of 2-[1-(3-bromo-4-methylphenyl)-5-methyl-3-oxopiperazin-2-yl]acetonitrile?
The InChIKey is OKWDDYADJYHVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-9-3-4-11(7-12(9)15)18-8-10(2)17-14(19)13(18)5-6-16/h3-4,7,10,13H,5,8H2,1-2H3,(H,17,19).
What are the key properties of 2-[1-(3-bromo-4-methylphenyl)-5-methyl-3-oxopiperazin-2-yl]acetonitrile?
2-[1-(3-bromo-4-methylphenyl)-5-methyl-3-oxopiperazin-2-yl]acetonitrile has a molecular weight of 322.21 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-4-methylphenyl)-5-methyl-3-oxopiperazin-2-yl]acetonitrile is sourced from PubChem (CID 84604826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).