1-butyl-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

C15H16N2O4 — CID 4264941

IUPAC1-butyl-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)C(=CC=Cc2ccco2)C1=O
InChIInChI=1S/C15H16N2O4/c1-2-3-9-17-14(19)12(13(18)16-15(17)20)8-4-6-11-7-5-10-21-11/h4-8,10H,2-3,9H2,1H3,(H,16,18,20)
InChIKeySETMMDLKNXBECG-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.10
Rot. Bonds5

About 1-butyl-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

1-butyl-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 4264941) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 1-butyl-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-butyl-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
PubChem CID4264941
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name1-butyl-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)C(=CC=Cc2ccco2)C1=O
InChIInChI=1S/C15H16N2O4/c1-2-3-9-17-14(19)12(13(18)16-15(17)20)8-4-6-11-7-5-10-21-11/h4-8,10H,2-3,9H2,1H3,(H,16,18,20)
InChIKeySETMMDLKNXBECG-UHFFFAOYSA-N
XLogP2.10
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-butyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545623
5-[3-(furan-2-yl)prop-2-enylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 6614169
1-butyl-3-(3-chloropropyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 4279308
1-(4-bromophenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 1345620
5-[3-(furan-2-yl)prop-2-enylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 703177
5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 1491241
1-(3-chloro-4-methylphenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 1329965
(5E)-1-(3-chloro-4-methylphenyl)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 2300583
(5Z)-1-(4-fluorophenyl)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 947009
1-ethyl-5-[3-(4-methylphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 78092131
5-[3-(furan-2-yl)prop-2-enylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1356818
(3E)-1-ethyl-3-[(E)-3-(furan-2-yl)prop-2-enylidene]piperidine-2,4,6-trione;1-ethylpiperidine-2,4,6-trione;(E)-3-(furan-2-yl)prop-2-enal
CID 161216352

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-butyl-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (CID 4264941) is 1-butyl-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-butyl-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-butyl-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is CCCCN1C(=O)NC(=O)C(=CC=Cc2ccco2)C1=O.
What is the InChIKey of 1-butyl-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is SETMMDLKNXBECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-2-3-9-17-14(19)12(13(18)16-15(17)20)8-4-6-11-7-5-10-21-11/h4-8,10H,2-3,9H2,1H3,(H,16,18,20).
What are the key properties of 1-butyl-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
1-butyl-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 288.30 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4264941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).