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

C17H11BrN2O4 — CID 1345620

IUPAC1-(4-bromophenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CC=Cc1ccco1
InChIInChI=1S/C17H11BrN2O4/c18-11-6-8-12(9-7-11)20-16(22)14(15(21)19-17(20)23)5-1-3-13-4-2-10-24-13/h1-10H,(H,19,21,23)
InChIKeyXHISZIPNECQNEU-UHFFFAOYSA-N
MW387.19 g/mol
LogP3.26
Rot. Bonds3

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

1-(4-bromophenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1345620) has the molecular formula C17H11BrN2O4 and a molecular weight of 387.19 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1345620
Molecular FormulaC17H11BrN2O4
Molecular Weight387.19 g/mol
Exact Mass385.99
IUPAC Name1-(4-bromophenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CC=Cc1ccco1
InChIInChI=1S/C17H11BrN2O4/c18-11-6-8-12(9-7-11)20-16(22)14(15(21)19-17(20)23)5-1-3-13-4-2-10-24-13/h1-10H,(H,19,21,23)
InChIKeyXHISZIPNECQNEU-UHFFFAOYSA-N
XLogP3.26
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.19
LogP ≤ 53.26
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

5-[3-(furan-2-yl)prop-2-enylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 703177
(5E)-1-(3-chloro-4-methylphenyl)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 2300583
1-(3-chloro-4-methylphenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 1329965
(5Z)-1-(4-fluorophenyl)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 947009
5-[3-(furan-2-yl)prop-2-enylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1356818
1-(4-fluorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 3128350
(5E)-1-(4-chlorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2179731
1-butyl-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 4264941
(5E)-1-(4-bromo-3-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2266185
(5E)-5-benzylidene-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 1375968
1-(3,4-dimethylphenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione
CID 883337
1-(3,4-dichlorophenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione
CID 888660

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-bromophenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (CID 1345620) is 1-(4-bromophenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-bromophenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-bromophenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CC=Cc1ccco1.
What is the InChIKey of 1-(4-bromophenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is XHISZIPNECQNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O4/c18-11-6-8-12(9-7-11)20-16(22)14(15(21)19-17(20)23)5-1-3-13-4-2-10-24-13/h1-10H,(H,19,21,23).
What are the key properties of 1-(4-bromophenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
1-(4-bromophenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 387.19 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1345620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).