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

C14H16BrN3O — CID 84604801

IUPAC2-[4-(3-bromophenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
SMILESCC1(C)CNC(CC#N)C(=O)N1c1cccc(Br)c1
InChIInChI=1S/C14H16BrN3O/c1-14(2)9-17-12(6-7-16)13(19)18(14)11-5-3-4-10(15)8-11/h3-5,8,12,17H,6,9H2,1-2H3
InChIKeyQNGUSKCMVSUHOI-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.45
Rot. Bonds2

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

2-[4-(3-bromophenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile (PubChem CID 84604801) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 2-[4-(3-bromophenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-bromophenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
PubChem CID84604801
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name2-[4-(3-bromophenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
SMILESCC1(C)CNC(CC#N)C(=O)N1c1cccc(Br)c1
InChIInChI=1S/C14H16BrN3O/c1-14(2)9-17-12(6-7-16)13(19)18(14)11-5-3-4-10(15)8-11/h3-5,8,12,17H,6,9H2,1-2H3
InChIKeyQNGUSKCMVSUHOI-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

2-[4-(4-bromophenyl)-6,6-dimethyl-3-oxo-1,4-diazepan-2-yl]acetonitrile
CID 84610731
2-[4-(3-bromophenyl)-7-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile
CID 84604871
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
1-(3-bromophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid
CID 117022889
2-[4-(3-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]acetonitrile
CID 84605142
1-(3-bromophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile
CID 117018351
2-[4-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604807
3-(2,2-dimethyl-7-oxo-1,4-diazepan-1-yl)benzonitrile
CID 117023517
2-[1-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604824
1-(3-bromophenyl)-3,3-dimethyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-2-one
CID 84605575
2-[2-[(3-bromophenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetonitrile
CID 117169515

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromophenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[4-(3-bromophenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile (CID 84604801) is 2-[4-(3-bromophenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(3-bromophenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(3-bromophenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile is CC1(C)CNC(CC#N)C(=O)N1c1cccc(Br)c1.
What is the InChIKey of 2-[4-(3-bromophenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile?
The InChIKey is QNGUSKCMVSUHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-14(2)9-17-12(6-7-16)13(19)18(14)11-5-3-4-10(15)8-11/h3-5,8,12,17H,6,9H2,1-2H3.
What are the key properties of 2-[4-(3-bromophenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile?
2-[4-(3-bromophenyl)-5,5-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-(3-bromophenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile is sourced from PubChem (CID 84604801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).