4-(4-bromobenzoyl)-1-(2-chlorophenyl)-3-methylpiperazin-2-one

C18H16BrClN2O2 — CID 46036243

IUPAC4-(4-bromobenzoyl)-1-(2-chlorophenyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)N(c2ccccc2Cl)CCN1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H16BrClN2O2/c1-12-17(23)22(16-5-3-2-4-15(16)20)11-10-21(12)18(24)13-6-8-14(19)9-7-13/h2-9,12H,10-11H2,1H3
InChIKeyFNNJXDWCZMDHJE-UHFFFAOYSA-N
MW407.70 g/mol
LogP3.98
Rot. Bonds2

About 4-(4-bromobenzoyl)-1-(2-chlorophenyl)-3-methylpiperazin-2-one

4-(4-bromobenzoyl)-1-(2-chlorophenyl)-3-methylpiperazin-2-one (PubChem CID 46036243) has the molecular formula C18H16BrClN2O2 and a molecular weight of 407.70 g/mol. Its IUPAC name is 4-(4-bromobenzoyl)-1-(2-chlorophenyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(4-bromobenzoyl)-1-(2-chlorophenyl)-3-methylpiperazin-2-one
PubChem CID46036243
Molecular FormulaC18H16BrClN2O2
Molecular Weight407.70 g/mol
Exact Mass406.01
IUPAC Name4-(4-bromobenzoyl)-1-(2-chlorophenyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)N(c2ccccc2Cl)CCN1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H16BrClN2O2/c1-12-17(23)22(16-5-3-2-4-15(16)20)11-10-21(12)18(24)13-6-8-14(19)9-7-13/h2-9,12H,10-11H2,1H3
InChIKeyFNNJXDWCZMDHJE-UHFFFAOYSA-N
XLogP3.98
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.70
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobenzoyl)-1-(2-chlorophenyl)-3-methylpiperazin-2-one?
The IUPAC name of 4-(4-bromobenzoyl)-1-(2-chlorophenyl)-3-methylpiperazin-2-one (CID 46036243) is 4-(4-bromobenzoyl)-1-(2-chlorophenyl)-3-methylpiperazin-2-one.
What is the SMILES notation for 4-(4-bromobenzoyl)-1-(2-chlorophenyl)-3-methylpiperazin-2-one?
The canonical SMILES for 4-(4-bromobenzoyl)-1-(2-chlorophenyl)-3-methylpiperazin-2-one is CC1C(=O)N(c2ccccc2Cl)CCN1C(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromobenzoyl)-1-(2-chlorophenyl)-3-methylpiperazin-2-one?
The InChIKey is FNNJXDWCZMDHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN2O2/c1-12-17(23)22(16-5-3-2-4-15(16)20)11-10-21(12)18(24)13-6-8-14(19)9-7-13/h2-9,12H,10-11H2,1H3.
What are the key properties of 4-(4-bromobenzoyl)-1-(2-chlorophenyl)-3-methylpiperazin-2-one?
4-(4-bromobenzoyl)-1-(2-chlorophenyl)-3-methylpiperazin-2-one has a molecular weight of 407.70 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobenzoyl)-1-(2-chlorophenyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 46036243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).