1-(5-bromo-2-methylphenyl)-3,6-dimethylpiperazine-2,5-dione

C13H15BrN2O2 — CID 64963800

IUPAC1-(5-bromo-2-methylphenyl)-3,6-dimethylpiperazine-2,5-dione
SMILESCc1ccc(Br)cc1N1C(=O)C(C)NC(=O)C1C
InChIInChI=1S/C13H15BrN2O2/c1-7-4-5-10(14)6-11(7)16-9(3)12(17)15-8(2)13(16)18/h4-6,8-9H,1-3H3,(H,15,17)
InChIKeyZJSZSMKBFBNTGW-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.00
Rot. Bonds1

About 1-(5-bromo-2-methylphenyl)-3,6-dimethylpiperazine-2,5-dione

1-(5-bromo-2-methylphenyl)-3,6-dimethylpiperazine-2,5-dione (PubChem CID 64963800) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)-3,6-dimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)-3,6-dimethylpiperazine-2,5-dione
PubChem CID64963800
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name1-(5-bromo-2-methylphenyl)-3,6-dimethylpiperazine-2,5-dione
SMILESCc1ccc(Br)cc1N1C(=O)C(C)NC(=O)C1C
InChIInChI=1S/C13H15BrN2O2/c1-7-4-5-10(14)6-11(7)16-9(3)12(17)15-8(2)13(16)18/h4-6,8-9H,1-3H3,(H,15,17)
InChIKeyZJSZSMKBFBNTGW-UHFFFAOYSA-N
XLogP2.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

CID 5279270
CID 5279270
CID 2530900
CID 2530900
CID 71471883
CID 71471883
CID 969575
CID 969575
CID 2091118
CID 2091118
CID 2523069
CID 2523069
CID 2532109
CID 2532109
CID 4781133
CID 4781133
CID 4879603
CID 4879603
CID 4879719
CID 4879719
CID 6602697
CID 6602697
CID 8533654
CID 8533654

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)-3,6-dimethylpiperazine-2,5-dione?
The IUPAC name of 1-(5-bromo-2-methylphenyl)-3,6-dimethylpiperazine-2,5-dione (CID 64963800) is 1-(5-bromo-2-methylphenyl)-3,6-dimethylpiperazine-2,5-dione.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)-3,6-dimethylpiperazine-2,5-dione?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)-3,6-dimethylpiperazine-2,5-dione is Cc1ccc(Br)cc1N1C(=O)C(C)NC(=O)C1C.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)-3,6-dimethylpiperazine-2,5-dione?
The InChIKey is ZJSZSMKBFBNTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-7-4-5-10(14)6-11(7)16-9(3)12(17)15-8(2)13(16)18/h4-6,8-9H,1-3H3,(H,15,17).
What are the key properties of 1-(5-bromo-2-methylphenyl)-3,6-dimethylpiperazine-2,5-dione?
1-(5-bromo-2-methylphenyl)-3,6-dimethylpiperazine-2,5-dione has a molecular weight of 311.18 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)-3,6-dimethylpiperazine-2,5-dione is sourced from PubChem (CID 64963800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).