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

C15H18BrN3O — CID 84610682

IUPAC2-[1-(3-bromo-4-methylphenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
SMILESCc1ccc(N2CC(C)N(C)C(=O)C2CC#N)cc1Br
InChIInChI=1S/C15H18BrN3O/c1-10-4-5-12(8-13(10)16)19-9-11(2)18(3)15(20)14(19)6-7-17/h4-5,8,11,14H,6,9H2,1-3H3
InChIKeyDYHFMPRYANFPNQ-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.71
Rot. Bonds2

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

2-[1-(3-bromo-4-methylphenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile (PubChem CID 84610682) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-[1-(3-bromo-4-methylphenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(3-bromo-4-methylphenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
PubChem CID84610682
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name2-[1-(3-bromo-4-methylphenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
SMILESCc1ccc(N2CC(C)N(C)C(=O)C2CC#N)cc1Br
InChIInChI=1S/C15H18BrN3O/c1-10-4-5-12(8-13(10)16)19-9-11(2)18(3)15(20)14(19)6-7-17/h4-5,8,11,14H,6,9H2,1-3H3
InChIKeyDYHFMPRYANFPNQ-UHFFFAOYSA-N
XLogP2.71
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3-bromo-4-methylphenyl)-4,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84610675
2-[1-(3-bromo-4-methylphenyl)-5-methyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604826
2-[1-(2-bromophenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604841
2-[1-(3-bromo-4-methylphenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84610671
1-(3-bromo-4-methylphenyl)-3-(hydroxymethyl)-4,6-dimethylpiperazin-2-one
CID 84607852
2-[1-(3-bromophenyl)-4-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile
CID 84604856
2-[1-(3-bromophenyl)-4,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604839
2-[1-(4-bromo-3-methylphenyl)-6-methyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604822
2-[1-(3-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-yl]acetonitrile
CID 117021410
1-(3-bromo-4-methylphenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile
CID 117022358
[4-(3-bromo-4-methylphenyl)-1,5-dimethyl-1,4-diazepan-2-yl]methanamine
CID 84607333
2-[4-(2-bromophenyl)-1,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604814

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-4-methylphenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[1-(3-bromo-4-methylphenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile (CID 84610682) is 2-[1-(3-bromo-4-methylphenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-(3-bromo-4-methylphenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[1-(3-bromo-4-methylphenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile is Cc1ccc(N2CC(C)N(C)C(=O)C2CC#N)cc1Br.
What is the InChIKey of 2-[1-(3-bromo-4-methylphenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile?
The InChIKey is DYHFMPRYANFPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-10-4-5-12(8-13(10)16)19-9-11(2)18(3)15(20)14(19)6-7-17/h4-5,8,11,14H,6,9H2,1-3H3.
What are the key properties of 2-[1-(3-bromo-4-methylphenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile?
2-[1-(3-bromo-4-methylphenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile has a molecular weight of 336.23 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-4-methylphenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile is sourced from PubChem (CID 84610682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).