(5E)-1-(3-bromophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

C21H12BrN3O6 — CID 1360949

IUPAC(5E)-1-(3-bromophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C21H12BrN3O6/c22-12-4-3-5-13(10-12)24-20(27)16(19(26)23-21(24)28)11-14-8-9-18(31-14)15-6-1-2-7-17(15)25(29)30/h1-11H,(H,23,26,28)/b16-11+
InChIKeyNSMRRNNNRJAWSL-LFIBNONCSA-N
MW482.25 g/mol
LogP4.28
Rot. Bonds4

About (5E)-1-(3-bromophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(3-bromophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1360949) has the molecular formula C21H12BrN3O6 and a molecular weight of 482.25 g/mol. Its IUPAC name is (5E)-1-(3-bromophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(3-bromophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1360949
Molecular FormulaC21H12BrN3O6
Molecular Weight482.25 g/mol
Exact Mass480.99
IUPAC Name(5E)-1-(3-bromophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C21H12BrN3O6/c22-12-4-3-5-13(10-12)24-20(27)16(19(26)23-21(24)28)11-14-8-9-18(31-14)15-6-1-2-7-17(15)25(29)30/h1-11H,(H,23,26,28)/b16-11+
InChIKeyNSMRRNNNRJAWSL-LFIBNONCSA-N
XLogP4.28
TPSA122.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.25
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

High Temperature Requirement A2 Inhibitor I
CID 1102771
(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1903398
5-[[5-(2-Nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2256034
(5E)-5-{[5-(2-Nitrophenyl)furan-2-YL]methylidene}-1-(prop-2-EN-1-YL)-1,3-diazinane-2,4,6-trione
CID 2262142
4-(5-{(E)-[1-(3-bromophenyl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}furan-2-yl)benzoic acid
CID 1908091
(5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2258373
(5E)-1-(4-Bromophenyl)-5-{[5-(4-fluorophenyl)furan-2-YL]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1349356
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(4-bromophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2275772
5-[[5-(2-Methyl-6-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 49821650
(5Z)-1-(4-hydroxyphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 168292763
(5E)-1-(4-methoxyphenyl)-5-{[5-(2-nitrophenyl)furan-2-yl]methylidene}-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 1921293
4-(5-{(E)-[1-(3-bromophenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene]methyl}furan-2-yl)benzoic acid
CID 1924859

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3-bromophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(3-bromophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 1360949) is (5E)-1-(3-bromophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(3-bromophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(3-bromophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of (5E)-1-(3-bromophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is NSMRRNNNRJAWSL-LFIBNONCSA-N. The full InChI is InChI=1S/C21H12BrN3O6/c22-12-4-3-5-13(10-12)24-20(27)16(19(26)23-21(24)28)11-14-8-9-18(31-14)15-6-1-2-7-17(15)25(29)30/h1-11H,(H,23,26,28)/b16-11+.
What are the key properties of (5E)-1-(3-bromophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(3-bromophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 482.25 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3-bromophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1360949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).