1-methyl-6-(2-methylpropylidene)piperazine-2,3,5-trione

C9H12N2O3 — CID 146682899

IUPAC1-methyl-6-(2-methylpropylidene)piperazine-2,3,5-trione
SMILESCC(C)C=C1C(=O)NC(=O)C(=O)N1C
InChIInChI=1S/C9H12N2O3/c1-5(2)4-6-7(12)10-8(13)9(14)11(6)3/h4-5H,1-3H3,(H,10,12,13)
InChIKeyILNIEDZGKQKWNQ-UHFFFAOYSA-N
MW196.21 g/mol
LogP-0.36
Rot. Bonds1

About 1-methyl-6-(2-methylpropylidene)piperazine-2,3,5-trione

1-methyl-6-(2-methylpropylidene)piperazine-2,3,5-trione (PubChem CID 146682899) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 1-methyl-6-(2-methylpropylidene)piperazine-2,3,5-trione.

Molecular Properties

Compound Name1-methyl-6-(2-methylpropylidene)piperazine-2,3,5-trione
PubChem CID146682899
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name1-methyl-6-(2-methylpropylidene)piperazine-2,3,5-trione
SMILESCC(C)C=C1C(=O)NC(=O)C(=O)N1C
InChIInChI=1S/C9H12N2O3/c1-5(2)4-6-7(12)10-8(13)9(14)11(6)3/h4-5H,1-3H3,(H,10,12,13)
InChIKeyILNIEDZGKQKWNQ-UHFFFAOYSA-N
XLogP-0.36
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(2-methylpropylidene)piperazine-2,3,5-trione?
The IUPAC name of 1-methyl-6-(2-methylpropylidene)piperazine-2,3,5-trione (CID 146682899) is 1-methyl-6-(2-methylpropylidene)piperazine-2,3,5-trione.
What is the SMILES notation for 1-methyl-6-(2-methylpropylidene)piperazine-2,3,5-trione?
The canonical SMILES for 1-methyl-6-(2-methylpropylidene)piperazine-2,3,5-trione is CC(C)C=C1C(=O)NC(=O)C(=O)N1C.
What is the InChIKey of 1-methyl-6-(2-methylpropylidene)piperazine-2,3,5-trione?
The InChIKey is ILNIEDZGKQKWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-5(2)4-6-7(12)10-8(13)9(14)11(6)3/h4-5H,1-3H3,(H,10,12,13).
What are the key properties of 1-methyl-6-(2-methylpropylidene)piperazine-2,3,5-trione?
1-methyl-6-(2-methylpropylidene)piperazine-2,3,5-trione has a molecular weight of 196.21 g/mol, XLogP of -0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(2-methylpropylidene)piperazine-2,3,5-trione is sourced from PubChem (CID 146682899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).