1-methyl-3-(3,3,3-trichloro-2-methylpropyl)-6-(3,3,3-trichloro-2-methylpropylidene)piperazine-2,5-dione

C13H16Cl6N2O2 — CID 73192483

IUPAC1-methyl-3-(3,3,3-trichloro-2-methylpropyl)-6-(3,3,3-trichloro-2-methylpropylidene)piperazine-2,5-dione
SMILESCC(C=C1C(=O)NC(CC(C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl
InChIInChI=1S/C13H16Cl6N2O2/c1-6(12(14,15)16)4-8-11(23)21(3)9(10(22)20-8)5-7(2)13(17,18)19/h5-8H,4H2,1-3H3,(H,20,22)
InChIKeySQXOACQRLIPUKW-UHFFFAOYSA-N
MW445.00 g/mol
LogP4.23
Rot. Bonds3

About 1-methyl-3-(3,3,3-trichloro-2-methylpropyl)-6-(3,3,3-trichloro-2-methylpropylidene)piperazine-2,5-dione

1-methyl-3-(3,3,3-trichloro-2-methylpropyl)-6-(3,3,3-trichloro-2-methylpropylidene)piperazine-2,5-dione (PubChem CID 73192483) has the molecular formula C13H16Cl6N2O2 and a molecular weight of 445.00 g/mol. Its IUPAC name is 1-methyl-3-(3,3,3-trichloro-2-methylpropyl)-6-(3,3,3-trichloro-2-methylpropylidene)piperazine-2,5-dione.

Molecular Properties

Compound Name1-methyl-3-(3,3,3-trichloro-2-methylpropyl)-6-(3,3,3-trichloro-2-methylpropylidene)piperazine-2,5-dione
PubChem CID73192483
Molecular FormulaC13H16Cl6N2O2
Molecular Weight445.00 g/mol
Exact Mass441.93
IUPAC Name1-methyl-3-(3,3,3-trichloro-2-methylpropyl)-6-(3,3,3-trichloro-2-methylpropylidene)piperazine-2,5-dione
SMILESCC(C=C1C(=O)NC(CC(C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl
InChIInChI=1S/C13H16Cl6N2O2/c1-6(12(14,15)16)4-8-11(23)21(3)9(10(22)20-8)5-7(2)13(17,18)19/h5-8H,4H2,1-3H3,(H,20,22)
InChIKeySQXOACQRLIPUKW-UHFFFAOYSA-N
XLogP4.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.00
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3,3,3-trichloro-2-methylpropyl)-6-(3,3,3-trichloro-2-methylpropylidene)piperazine-2,5-dione?
The IUPAC name of 1-methyl-3-(3,3,3-trichloro-2-methylpropyl)-6-(3,3,3-trichloro-2-methylpropylidene)piperazine-2,5-dione (CID 73192483) is 1-methyl-3-(3,3,3-trichloro-2-methylpropyl)-6-(3,3,3-trichloro-2-methylpropylidene)piperazine-2,5-dione.
What is the SMILES notation for 1-methyl-3-(3,3,3-trichloro-2-methylpropyl)-6-(3,3,3-trichloro-2-methylpropylidene)piperazine-2,5-dione?
The canonical SMILES for 1-methyl-3-(3,3,3-trichloro-2-methylpropyl)-6-(3,3,3-trichloro-2-methylpropylidene)piperazine-2,5-dione is CC(C=C1C(=O)NC(CC(C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl.
What is the InChIKey of 1-methyl-3-(3,3,3-trichloro-2-methylpropyl)-6-(3,3,3-trichloro-2-methylpropylidene)piperazine-2,5-dione?
The InChIKey is SQXOACQRLIPUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl6N2O2/c1-6(12(14,15)16)4-8-11(23)21(3)9(10(22)20-8)5-7(2)13(17,18)19/h5-8H,4H2,1-3H3,(H,20,22).
What are the key properties of 1-methyl-3-(3,3,3-trichloro-2-methylpropyl)-6-(3,3,3-trichloro-2-methylpropylidene)piperazine-2,5-dione?
1-methyl-3-(3,3,3-trichloro-2-methylpropyl)-6-(3,3,3-trichloro-2-methylpropylidene)piperazine-2,5-dione has a molecular weight of 445.00 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3,3,3-trichloro-2-methylpropyl)-6-(3,3,3-trichloro-2-methylpropylidene)piperazine-2,5-dione is sourced from PubChem (CID 73192483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).