4-(5-bromothiophene-2-carbonyl)-3-methylpiperazine-2,6-dione

C10H9BrN2O3S — CID 66061181

IUPAC4-(5-bromothiophene-2-carbonyl)-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)c1ccc(Br)s1
InChIInChI=1S/C10H9BrN2O3S/c1-5-9(15)12-8(14)4-13(5)10(16)6-2-3-7(11)17-6/h2-3,5H,4H2,1H3,(H,12,14,15)
InChIKeyRXNIWGJDWVXXTN-UHFFFAOYSA-N
MW317.16 g/mol
LogP1.00
Rot. Bonds1

About 4-(5-bromothiophene-2-carbonyl)-3-methylpiperazine-2,6-dione

4-(5-bromothiophene-2-carbonyl)-3-methylpiperazine-2,6-dione (PubChem CID 66061181) has the molecular formula C10H9BrN2O3S and a molecular weight of 317.16 g/mol. Its IUPAC name is 4-(5-bromothiophene-2-carbonyl)-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(5-bromothiophene-2-carbonyl)-3-methylpiperazine-2,6-dione
PubChem CID66061181
Molecular FormulaC10H9BrN2O3S
Molecular Weight317.16 g/mol
Exact Mass315.95
IUPAC Name4-(5-bromothiophene-2-carbonyl)-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)c1ccc(Br)s1
InChIInChI=1S/C10H9BrN2O3S/c1-5-9(15)12-8(14)4-13(5)10(16)6-2-3-7(11)17-6/h2-3,5H,4H2,1H3,(H,12,14,15)
InChIKeyRXNIWGJDWVXXTN-UHFFFAOYSA-N
XLogP1.00
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.16
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophene-2-carbonyl)-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-(5-bromothiophene-2-carbonyl)-3-methylpiperazine-2,6-dione (CID 66061181) is 4-(5-bromothiophene-2-carbonyl)-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-(5-bromothiophene-2-carbonyl)-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-(5-bromothiophene-2-carbonyl)-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1C(=O)c1ccc(Br)s1.
What is the InChIKey of 4-(5-bromothiophene-2-carbonyl)-3-methylpiperazine-2,6-dione?
The InChIKey is RXNIWGJDWVXXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O3S/c1-5-9(15)12-8(14)4-13(5)10(16)6-2-3-7(11)17-6/h2-3,5H,4H2,1H3,(H,12,14,15).
What are the key properties of 4-(5-bromothiophene-2-carbonyl)-3-methylpiperazine-2,6-dione?
4-(5-bromothiophene-2-carbonyl)-3-methylpiperazine-2,6-dione has a molecular weight of 317.16 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromothiophene-2-carbonyl)-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66061181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).