1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine-2,3-dione

C10H11BrN2O2S — CID 62928953

IUPAC1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine-2,3-dione
SMILESCN1CCN(Cc2ccc(Br)s2)C(=O)C1=O
InChIInChI=1S/C10H11BrN2O2S/c1-12-4-5-13(10(15)9(12)14)6-7-2-3-8(11)16-7/h2-3H,4-6H2,1H3
InChIKeyYANIZGPGEUSOCI-UHFFFAOYSA-N
MW303.18 g/mol
LogP1.31
Rot. Bonds2

About 1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine-2,3-dione

1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine-2,3-dione (PubChem CID 62928953) has the molecular formula C10H11BrN2O2S and a molecular weight of 303.18 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine-2,3-dione
PubChem CID62928953
Molecular FormulaC10H11BrN2O2S
Molecular Weight303.18 g/mol
Exact Mass301.97
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine-2,3-dione
SMILESCN1CCN(Cc2ccc(Br)s2)C(=O)C1=O
InChIInChI=1S/C10H11BrN2O2S/c1-12-4-5-13(10(15)9(12)14)6-7-2-3-8(11)16-7/h2-3H,4-6H2,1H3
InChIKeyYANIZGPGEUSOCI-UHFFFAOYSA-N
XLogP1.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine-2,3-dione?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine-2,3-dione (CID 62928953) is 1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine-2,3-dione.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine-2,3-dione?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine-2,3-dione is CN1CCN(Cc2ccc(Br)s2)C(=O)C1=O.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine-2,3-dione?
The InChIKey is YANIZGPGEUSOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O2S/c1-12-4-5-13(10(15)9(12)14)6-7-2-3-8(11)16-7/h2-3H,4-6H2,1H3.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine-2,3-dione?
1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine-2,3-dione has a molecular weight of 303.18 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine-2,3-dione is sourced from PubChem (CID 62928953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).