1-hex-5-ynyl-5,5-dimethyl-1,3-diazinane-2,4,6-trione

C12H16N2O3 — CID 106211117

IUPAC1-hex-5-ynyl-5,5-dimethyl-1,3-diazinane-2,4,6-trione
SMILESC#CCCCCN1C(=O)NC(=O)C(C)(C)C1=O
InChIInChI=1S/C12H16N2O3/c1-4-5-6-7-8-14-10(16)12(2,3)9(15)13-11(14)17/h1H,5-8H2,2-3H3,(H,13,15,17)
InChIKeyPUYPUQODRMASKM-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.89
Rot. Bonds4

About 1-hex-5-ynyl-5,5-dimethyl-1,3-diazinane-2,4,6-trione

1-hex-5-ynyl-5,5-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 106211117) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-hex-5-ynyl-5,5-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-hex-5-ynyl-5,5-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID106211117
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name1-hex-5-ynyl-5,5-dimethyl-1,3-diazinane-2,4,6-trione
SMILESC#CCCCCN1C(=O)NC(=O)C(C)(C)C1=O
InChIInChI=1S/C12H16N2O3/c1-4-5-6-7-8-14-10(16)12(2,3)9(15)13-11(14)17/h1H,5-8H2,2-3H3,(H,13,15,17)
InChIKeyPUYPUQODRMASKM-UHFFFAOYSA-N
XLogP0.89
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-hex-5-ynyl-3,3-dimethylpyrrolidine-2,5-dione
CID 106209087
5,5-dimethyl-1-(2-methylsulfonylethyl)-1,3-diazinane-2,4,6-trione
CID 112599608
5,5-dimethyl-1-(3,3,3-trifluoropropyl)-1,3-diazinane-2,4,6-trione
CID 112600572
3,3-dimethyl-1-pent-4-ynylpyrrolidine-2,5-dione
CID 115872212
1-pent-4-ynyl-1,3-diazinane-2,4,6-trione
CID 130477557
3-hex-5-ynyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 106209099
5-cyclopentyl-1-hex-5-ynyl-1,3-diazinane-2,4,6-trione
CID 106211126
3-ethyl-1-hex-5-ynyl-3-methyl-1,4-diazepane-2,5-dione
CID 106210859
2-tetradec-13-ynylisoindole-1,3-dione
CID 175946537
2-hept-6-ynylisoindole-1,3-dione
CID 154098229
N-butan-2-yl-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanamide
CID 115947616
5-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)pentanenitrile
CID 60673570

Frequently Asked Questions

What is the IUPAC name of 1-hex-5-ynyl-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-hex-5-ynyl-5,5-dimethyl-1,3-diazinane-2,4,6-trione (CID 106211117) is 1-hex-5-ynyl-5,5-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-hex-5-ynyl-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-hex-5-ynyl-5,5-dimethyl-1,3-diazinane-2,4,6-trione is C#CCCCCN1C(=O)NC(=O)C(C)(C)C1=O.
What is the InChIKey of 1-hex-5-ynyl-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is PUYPUQODRMASKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-4-5-6-7-8-14-10(16)12(2,3)9(15)13-11(14)17/h1H,5-8H2,2-3H3,(H,13,15,17).
What are the key properties of 1-hex-5-ynyl-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
1-hex-5-ynyl-5,5-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 236.27 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-5-ynyl-5,5-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 106211117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).