1-pent-4-ynyl-1,3-diazinane-2,4,6-trione

C9H10N2O3 — CID 130477557

IUPAC1-pent-4-ynyl-1,3-diazinane-2,4,6-trione
SMILESC#CCCCN1C(=O)CC(=O)NC1=O
InChIInChI=1S/C9H10N2O3/c1-2-3-4-5-11-8(13)6-7(12)10-9(11)14/h1H,3-6H2,(H,10,12,14)
InChIKeyVPLPHXXJJFSZGO-UHFFFAOYSA-N
MW194.19 g/mol
LogP-0.13
Rot. Bonds3

About 1-pent-4-ynyl-1,3-diazinane-2,4,6-trione

1-pent-4-ynyl-1,3-diazinane-2,4,6-trione (PubChem CID 130477557) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is 1-pent-4-ynyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-pent-4-ynyl-1,3-diazinane-2,4,6-trione
PubChem CID130477557
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name1-pent-4-ynyl-1,3-diazinane-2,4,6-trione
SMILESC#CCCCN1C(=O)CC(=O)NC1=O
InChIInChI=1S/C9H10N2O3/c1-2-3-4-5-11-8(13)6-7(12)10-9(11)14/h1H,3-6H2,(H,10,12,14)
InChIKeyVPLPHXXJJFSZGO-UHFFFAOYSA-N
XLogP-0.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 5-0.13
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

3,3-dimethyl-1-pent-4-ynylpyrrolidine-2,5-dione
CID 115872212
1-[4-[methyl(propan-2-yl)amino]butyl]-1,3-diazinane-2,4,6-trione
CID 112597893
1-(12-phenyldodecyl)-1,3-diazinane-2,4,6-trione
CID 69498256
2-pent-4-ynyl-2-azaspiro[4.6]undecane-1,3-dione
CID 106220356
1-hex-5-ynyl-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 106211117
1-hex-5-ynyl-3,3-dimethylpyrrolidine-2,5-dione
CID 106209087
CID 70602235
CID 70602235
1-(2,2-dimethylpropyl)-1,3-diazinane-2,4,6-trione
CID 112597813
1-[2-[cyclopropyl(methyl)amino]ethyl]-1,3-diazinane-2,4,6-trione
CID 112597993
1-[2-(4-methylcyclohexyl)ethyl]-1,3-diazinane-2,4,6-trione
CID 112598051
1-[2-(4-chlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione
CID 6472394
5-cyclopentyl-1-hex-5-ynyl-1,3-diazinane-2,4,6-trione
CID 106211126

Frequently Asked Questions

What is the IUPAC name of 1-pent-4-ynyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-pent-4-ynyl-1,3-diazinane-2,4,6-trione (CID 130477557) is 1-pent-4-ynyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-pent-4-ynyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-pent-4-ynyl-1,3-diazinane-2,4,6-trione is C#CCCCN1C(=O)CC(=O)NC1=O.
What is the InChIKey of 1-pent-4-ynyl-1,3-diazinane-2,4,6-trione?
The InChIKey is VPLPHXXJJFSZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c1-2-3-4-5-11-8(13)6-7(12)10-9(11)14/h1H,3-6H2,(H,10,12,14).
What are the key properties of 1-pent-4-ynyl-1,3-diazinane-2,4,6-trione?
1-pent-4-ynyl-1,3-diazinane-2,4,6-trione has a molecular weight of 194.19 g/mol, XLogP of -0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pent-4-ynyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 130477557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).