4-but-3-ynyl-3-methylpiperazine-2,6-dione

C9H12N2O2 — CID 66075629

IUPAC4-but-3-ynyl-3-methylpiperazine-2,6-dione
SMILESC#CCCN1CC(=O)NC(=O)C1C
InChIInChI=1S/C9H12N2O2/c1-3-4-5-11-6-8(12)10-9(13)7(11)2/h1,7H,4-6H2,2H3,(H,10,12,13)
InChIKeyDTCJWQKIVXAGFX-UHFFFAOYSA-N
MW180.21 g/mol
LogP-0.64
Rot. Bonds2

About 4-but-3-ynyl-3-methylpiperazine-2,6-dione

4-but-3-ynyl-3-methylpiperazine-2,6-dione (PubChem CID 66075629) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 4-but-3-ynyl-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-but-3-ynyl-3-methylpiperazine-2,6-dione
PubChem CID66075629
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name4-but-3-ynyl-3-methylpiperazine-2,6-dione
SMILESC#CCCN1CC(=O)NC(=O)C1C
InChIInChI=1S/C9H12N2O2/c1-3-4-5-11-6-8(12)10-9(13)7(11)2/h1,7H,4-6H2,2H3,(H,10,12,13)
InChIKeyDTCJWQKIVXAGFX-UHFFFAOYSA-N
XLogP-0.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methyl-3,5-dioxopiperazin-1-yl)propanal
CID 66060825
3-methyl-4-[2-(methylamino)ethyl]piperazine-2,6-dione
CID 66062310
4-[2-(tert-butylamino)ethyl]-3-methylpiperazine-2,6-dione
CID 107446487
3-methyl-4-[3-(propan-2-ylamino)propyl]piperazine-2,6-dione
CID 66062891
3-methyl-4-(3-methyl-2-oxobutyl)piperazine-2,6-dione
CID 79395845
3-methyl-4-(3-oxo-3-phenylpropyl)piperazine-2,6-dione
CID 116691840
1-but-3-ynyl-5-methyl-1,3-diazinane-2,4-dione
CID 77069594
4-[3-(4-fluorophenyl)-3-oxopropyl]-3-methylpiperazine-2,6-dione
CID 66062553
1-but-3-ynyl-6-methylpiperazine-2,5-dione
CID 64972448
ethyl 6-(2-methyl-3,5-dioxopiperazin-1-yl)hexanoate
CID 66061766
methyl 2-hydroxy-2-methyl-3-(2-methyl-3,5-dioxopiperazin-1-yl)propanoate
CID 66063553
4-[2-(4-iodophenyl)-2-oxoethyl]-3-methylpiperazine-2,6-dione
CID 66061810

Frequently Asked Questions

What is the IUPAC name of 4-but-3-ynyl-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-but-3-ynyl-3-methylpiperazine-2,6-dione (CID 66075629) is 4-but-3-ynyl-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-but-3-ynyl-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-but-3-ynyl-3-methylpiperazine-2,6-dione is C#CCCN1CC(=O)NC(=O)C1C.
What is the InChIKey of 4-but-3-ynyl-3-methylpiperazine-2,6-dione?
The InChIKey is DTCJWQKIVXAGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-3-4-5-11-6-8(12)10-9(13)7(11)2/h1,7H,4-6H2,2H3,(H,10,12,13).
What are the key properties of 4-but-3-ynyl-3-methylpiperazine-2,6-dione?
4-but-3-ynyl-3-methylpiperazine-2,6-dione has a molecular weight of 180.21 g/mol, XLogP of -0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-ynyl-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66075629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).