1-pent-1-yn-3-yl-1,3-diazinane-2,4-dione

C9H12N2O2 — CID 106225119

IUPAC1-pent-1-yn-3-yl-1,3-diazinane-2,4-dione
SMILESC#CC(CC)N1CCC(=O)NC1=O
InChIInChI=1S/C9H12N2O2/c1-3-7(4-2)11-6-5-8(12)10-9(11)13/h1,7H,4-6H2,2H3,(H,10,12,13)
InChIKeyXASINNLZUCCOAS-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.34
Rot. Bonds2

About 1-pent-1-yn-3-yl-1,3-diazinane-2,4-dione

1-pent-1-yn-3-yl-1,3-diazinane-2,4-dione (PubChem CID 106225119) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 1-pent-1-yn-3-yl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-pent-1-yn-3-yl-1,3-diazinane-2,4-dione
PubChem CID106225119
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name1-pent-1-yn-3-yl-1,3-diazinane-2,4-dione
SMILESC#CC(CC)N1CCC(=O)NC1=O
InChIInChI=1S/C9H12N2O2/c1-3-7(4-2)11-6-5-8(12)10-9(11)13/h1,7H,4-6H2,2H3,(H,10,12,13)
InChIKeyXASINNLZUCCOAS-UHFFFAOYSA-N
XLogP0.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,4-dioxo-1,3-diazinan-1-yl)butoxy]propyl hypoiodite
CID 149314596
3-pent-1-yn-3-yl-1,3-oxazinan-2-one
CID 106226498
1-pent-1-yn-3-ylazepane-2,7-dione
CID 106226536
1-(1-methylsulfonylpropan-2-yl)-1,3-diazinane-2,4-dione
CID 79778126
1-hexan-3-yl-1,4-diazepane-2,5-dione
CID 64968950
3-(cyclopropylamino)-1-pent-1-yn-3-ylpyrrolidin-2-one
CID 106224382
3-(methylamino)-1-pent-1-yn-3-ylpiperidin-2-one
CID 106224372
1-pent-1-yn-3-ylpyrrolidine
CID 90908432
1-(1-cyclopentylethyl)-1,3-diazinane-2,4-dione
CID 79777176
1-butan-2-ylimidazolidine-2,4-dione
CID 22605175
1-hex-5-yn-3-yl-3-propyl-1,4-diazepane-2,5-dione
CID 113478318
3,4-dimethyl-1-pent-1-yn-3-ylpyrrolidine-2,5-dione
CID 106226501

Frequently Asked Questions

What is the IUPAC name of 1-pent-1-yn-3-yl-1,3-diazinane-2,4-dione?
The IUPAC name of 1-pent-1-yn-3-yl-1,3-diazinane-2,4-dione (CID 106225119) is 1-pent-1-yn-3-yl-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-pent-1-yn-3-yl-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-pent-1-yn-3-yl-1,3-diazinane-2,4-dione is C#CC(CC)N1CCC(=O)NC1=O.
What is the InChIKey of 1-pent-1-yn-3-yl-1,3-diazinane-2,4-dione?
The InChIKey is XASINNLZUCCOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-3-7(4-2)11-6-5-8(12)10-9(11)13/h1,7H,4-6H2,2H3,(H,10,12,13).
What are the key properties of 1-pent-1-yn-3-yl-1,3-diazinane-2,4-dione?
1-pent-1-yn-3-yl-1,3-diazinane-2,4-dione has a molecular weight of 180.21 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pent-1-yn-3-yl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 106225119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).