1-(5-ethynyl-1-benzofuran-3-yl)-1,3-diazinane-2,4-dione

C14H10N2O3 — CID 176508893

IUPAC1-(5-ethynyl-1-benzofuran-3-yl)-1,3-diazinane-2,4-dione
SMILESC#Cc1ccc2occ(N3CCC(=O)NC3=O)c2c1
InChIInChI=1S/C14H10N2O3/c1-2-9-3-4-12-10(7-9)11(8-19-12)16-6-5-13(17)15-14(16)18/h1,3-4,7-8H,5-6H2,(H,15,17,18)
InChIKeyJXXVKHODWHJYJK-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.86
Rot. Bonds1

About 1-(5-ethynyl-1-benzofuran-3-yl)-1,3-diazinane-2,4-dione

1-(5-ethynyl-1-benzofuran-3-yl)-1,3-diazinane-2,4-dione (PubChem CID 176508893) has the molecular formula C14H10N2O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is 1-(5-ethynyl-1-benzofuran-3-yl)-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-(5-ethynyl-1-benzofuran-3-yl)-1,3-diazinane-2,4-dione
PubChem CID176508893
Molecular FormulaC14H10N2O3
Molecular Weight254.25 g/mol
Exact Mass254.07
IUPAC Name1-(5-ethynyl-1-benzofuran-3-yl)-1,3-diazinane-2,4-dione
SMILESC#Cc1ccc2occ(N3CCC(=O)NC3=O)c2c1
InChIInChI=1S/C14H10N2O3/c1-2-9-3-4-12-10(7-9)11(8-19-12)16-6-5-13(17)15-14(16)18/h1,3-4,7-8H,5-6H2,(H,15,17,18)
InChIKeyJXXVKHODWHJYJK-UHFFFAOYSA-N
XLogP1.86
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(5-ethynyl-1-benzofuran-3-yl)-1,3-diazinane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-ethynyl-7-fluoro-1-benzofuran-3-yl)-1,3-diazinane-2,4-dione
CID 176508915
1-(3-ethynyl-5-fluorophenyl)-1,3-diazinane-2,4-dione
CID 176508881
1-(5-amino-2-methylphenyl)-1,3-diazinane-2,4-dione;hydrochloride
CID 171705611
1-(5-bromo-2-methylphenyl)-1,3-diazinane-2,4-dione
CID 79777830
1-(2-hydroxyphenyl)-1,3-diazinane-2,4-dione
CID 15060157
1-(2,3-dichlorophenyl)-1,3-diazinane-2,4-dione
CID 79776901
1-[2,4-di(propan-2-yl)phenyl]-1,3-diazinane-2,4-dione
CID 167282782
1-(5-bromo-2-chlorophenyl)-1,3-diazinane-2,4-dione
CID 79776913
1-(5-fluoro-1H-indol-6-yl)-1,3-diazinane-2,4-dione
CID 163231265
ethane;1-(2-fluoro-5-methylphenyl)-1,3-diazinane-2,4-dione
CID 167474708
1-(1,6-dimethylindol-3-yl)-1,3-diazinane-2,4-dione
CID 154953984
2-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoic acid
CID 175752209

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethynyl-1-benzofuran-3-yl)-1,3-diazinane-2,4-dione?
The IUPAC name of 1-(5-ethynyl-1-benzofuran-3-yl)-1,3-diazinane-2,4-dione (CID 176508893) is 1-(5-ethynyl-1-benzofuran-3-yl)-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-(5-ethynyl-1-benzofuran-3-yl)-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-(5-ethynyl-1-benzofuran-3-yl)-1,3-diazinane-2,4-dione is C#Cc1ccc2occ(N3CCC(=O)NC3=O)c2c1.
What is the InChIKey of 1-(5-ethynyl-1-benzofuran-3-yl)-1,3-diazinane-2,4-dione?
The InChIKey is JXXVKHODWHJYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3/c1-2-9-3-4-12-10(7-9)11(8-19-12)16-6-5-13(17)15-14(16)18/h1,3-4,7-8H,5-6H2,(H,15,17,18).
What are the key properties of 1-(5-ethynyl-1-benzofuran-3-yl)-1,3-diazinane-2,4-dione?
1-(5-ethynyl-1-benzofuran-3-yl)-1,3-diazinane-2,4-dione has a molecular weight of 254.25 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethynyl-1-benzofuran-3-yl)-1,3-diazinane-2,4-dione is sourced from PubChem (CID 176508893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).