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

C15H18BrN3O — CID 84610671

IUPAC2-[1-(3-bromo-4-methylphenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
SMILESCc1ccc(N2CC(C)(C)NC(=O)C2CC#N)cc1Br
InChIInChI=1S/C15H18BrN3O/c1-10-4-5-11(8-12(10)16)19-9-15(2,3)18-14(20)13(19)6-7-17/h4-5,8,13H,6,9H2,1-3H3,(H,18,20)
InChIKeyMOAKYRXDSWDZRS-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.75
Rot. Bonds2

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

2-[1-(3-bromo-4-methylphenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile (PubChem CID 84610671) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-[1-(3-bromo-4-methylphenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(3-bromo-4-methylphenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
PubChem CID84610671
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name2-[1-(3-bromo-4-methylphenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
SMILESCc1ccc(N2CC(C)(C)NC(=O)C2CC#N)cc1Br
InChIInChI=1S/C15H18BrN3O/c1-10-4-5-11(8-12(10)16)19-9-15(2,3)18-14(20)13(19)6-7-17/h4-5,8,13H,6,9H2,1-3H3,(H,18,20)
InChIKeyMOAKYRXDSWDZRS-UHFFFAOYSA-N
XLogP2.75
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3-bromo-4-methylphenyl)-5-methyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604826
2-[1-(3-bromo-4-methylphenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84610682
2-[1-(3-bromo-4-methylphenyl)-4,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84610675
1-(3-bromo-4-methylphenyl)-2,5,5-trimethylpiperazine
CID 64940433
4-(4-bromophenyl)-3-(2-hydroxyethyl)-6,6-dimethylpiperazin-2-one
CID 84607929
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
2-[1-(4-bromo-2-methylphenyl)-3-oxo-1,4-diazepan-2-yl]acetonitrile
CID 84604852
1-(3-bromo-4-methylphenyl)-3-cyclopropyl-3,6-dimethylpiperazine-2,5-dione
CID 64970664
1-(3-bromo-4-methylphenyl)-5-ethyl-2,5-dimethylpiperazine
CID 64940819
2-[1-(4-bromo-2-methylphenyl)-5,5-dimethylpiperazin-2-yl]acetonitrile
CID 84605092

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-4-methylphenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[1-(3-bromo-4-methylphenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile (CID 84610671) is 2-[1-(3-bromo-4-methylphenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-(3-bromo-4-methylphenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[1-(3-bromo-4-methylphenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile is Cc1ccc(N2CC(C)(C)NC(=O)C2CC#N)cc1Br.
What is the InChIKey of 2-[1-(3-bromo-4-methylphenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile?
The InChIKey is MOAKYRXDSWDZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-10-4-5-11(8-12(10)16)19-9-15(2,3)18-14(20)13(19)6-7-17/h4-5,8,13H,6,9H2,1-3H3,(H,18,20).
What are the key properties of 2-[1-(3-bromo-4-methylphenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile?
2-[1-(3-bromo-4-methylphenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile has a molecular weight of 336.23 g/mol, XLogP of 2.75, 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)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile is sourced from PubChem (CID 84610671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).