1-(2-bromo-3-chlorophenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione

C14H16BrClN2O2 — CID 103481750

IUPAC1-(2-bromo-3-chlorophenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)C1NC(=O)C(C)N(c2cccc(Cl)c2Br)C1=O
InChIInChI=1S/C14H16BrClN2O2/c1-7(2)12-14(20)18(8(3)13(19)17-12)10-6-4-5-9(16)11(10)15/h4-8,12H,1-3H3,(H,17,19)
InChIKeyNMJBMLZGBOLZQM-UHFFFAOYSA-N
MW359.65 g/mol
LogP2.98
Rot. Bonds2

About 1-(2-bromo-3-chlorophenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione

1-(2-bromo-3-chlorophenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione (PubChem CID 103481750) has the molecular formula C14H16BrClN2O2 and a molecular weight of 359.65 g/mol. Its IUPAC name is 1-(2-bromo-3-chlorophenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(2-bromo-3-chlorophenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione
PubChem CID103481750
Molecular FormulaC14H16BrClN2O2
Molecular Weight359.65 g/mol
Exact Mass358.01
IUPAC Name1-(2-bromo-3-chlorophenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)C1NC(=O)C(C)N(c2cccc(Cl)c2Br)C1=O
InChIInChI=1S/C14H16BrClN2O2/c1-7(2)12-14(20)18(8(3)13(19)17-12)10-6-4-5-9(16)11(10)15/h4-8,12H,1-3H3,(H,17,19)
InChIKeyNMJBMLZGBOLZQM-UHFFFAOYSA-N
XLogP2.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.65
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-chlorophenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of 1-(2-bromo-3-chlorophenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione (CID 103481750) is 1-(2-bromo-3-chlorophenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for 1-(2-bromo-3-chlorophenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for 1-(2-bromo-3-chlorophenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione is CC(C)C1NC(=O)C(C)N(c2cccc(Cl)c2Br)C1=O.
What is the InChIKey of 1-(2-bromo-3-chlorophenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione?
The InChIKey is NMJBMLZGBOLZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2O2/c1-7(2)12-14(20)18(8(3)13(19)17-12)10-6-4-5-9(16)11(10)15/h4-8,12H,1-3H3,(H,17,19).
What are the key properties of 1-(2-bromo-3-chlorophenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione?
1-(2-bromo-3-chlorophenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione has a molecular weight of 359.65 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-chlorophenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 103481750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).