4-(2-acetyl-5-bromophenyl)-3,3-dimethylpiperazin-2-one

C14H17BrN2O2 — CID 82966740

IUPAC4-(2-acetyl-5-bromophenyl)-3,3-dimethylpiperazin-2-one
SMILESCC(=O)c1ccc(Br)cc1N1CCNC(=O)C1(C)C
InChIInChI=1S/C14H17BrN2O2/c1-9(18)11-5-4-10(15)8-12(11)17-7-6-16-13(19)14(17,2)3/h4-5,8H,6-7H2,1-3H3,(H,16,19)
InChIKeyWTWBOHJGXDMLOF-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.37
Rot. Bonds2

About 4-(2-acetyl-5-bromophenyl)-3,3-dimethylpiperazin-2-one

4-(2-acetyl-5-bromophenyl)-3,3-dimethylpiperazin-2-one (PubChem CID 82966740) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 4-(2-acetyl-5-bromophenyl)-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(2-acetyl-5-bromophenyl)-3,3-dimethylpiperazin-2-one
PubChem CID82966740
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name4-(2-acetyl-5-bromophenyl)-3,3-dimethylpiperazin-2-one
SMILESCC(=O)c1ccc(Br)cc1N1CCNC(=O)C1(C)C
InChIInChI=1S/C14H17BrN2O2/c1-9(18)11-5-4-10(15)8-12(11)17-7-6-16-13(19)14(17,2)3/h4-5,8H,6-7H2,1-3H3,(H,16,19)
InChIKeyWTWBOHJGXDMLOF-UHFFFAOYSA-N
XLogP2.37
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-acetyl-5-bromophenyl)-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-(2-acetyl-5-bromophenyl)-3,3-dimethylpiperazin-2-one (CID 82966740) is 4-(2-acetyl-5-bromophenyl)-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-(2-acetyl-5-bromophenyl)-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-(2-acetyl-5-bromophenyl)-3,3-dimethylpiperazin-2-one is CC(=O)c1ccc(Br)cc1N1CCNC(=O)C1(C)C.
What is the InChIKey of 4-(2-acetyl-5-bromophenyl)-3,3-dimethylpiperazin-2-one?
The InChIKey is WTWBOHJGXDMLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-9(18)11-5-4-10(15)8-12(11)17-7-6-16-13(19)14(17,2)3/h4-5,8H,6-7H2,1-3H3,(H,16,19).
What are the key properties of 4-(2-acetyl-5-bromophenyl)-3,3-dimethylpiperazin-2-one?
4-(2-acetyl-5-bromophenyl)-3,3-dimethylpiperazin-2-one has a molecular weight of 325.21 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetyl-5-bromophenyl)-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 82966740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).