(5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione

C16H10BrN3O6 — CID 5345846

IUPAC(5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)NC(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C1=O
InChIInChI=1S/C16H10BrN3O6/c1-19-15(22)11(14(21)18-16(19)23)7-9-3-5-13(26-9)10-4-2-8(20(24)25)6-12(10)17/h2-7H,1H3,(H,18,21,23)/b11-7-
InChIKeyOKJIIXNCCUXFRS-XFFZJAGNSA-N
MW420.18 g/mol
LogP2.71
Rot. Bonds3

About (5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione

(5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione (PubChem CID 5345846) has the molecular formula C16H10BrN3O6 and a molecular weight of 420.18 g/mol. Its IUPAC name is (5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
PubChem CID5345846
Molecular FormulaC16H10BrN3O6
Molecular Weight420.18 g/mol
Exact Mass418.98
IUPAC Name(5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)NC(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C1=O
InChIInChI=1S/C16H10BrN3O6/c1-19-15(22)11(14(21)18-16(19)23)7-9-3-5-13(26-9)10-4-2-8(20(24)25)6-12(10)17/h2-7H,1H3,(H,18,21,23)/b11-7-
InChIKeyOKJIIXNCCUXFRS-XFFZJAGNSA-N
XLogP2.71
TPSA122.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.18
LogP ≤ 52.71
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

5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3625340
(5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126108905
(5E)-1-(4-bromophenyl)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 98114738
5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione
CID 1347141
1-(3,5-dimethylphenyl)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1109552
1-(3,4-dimethylphenyl)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1344172
(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2263705
(5Z)-1-cyclohexyl-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1340621
(4Z)-4-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 145408591
(5Z)-1-(furan-2-ylmethyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1335255
5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3121450
(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 50884409

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione (CID 5345846) is (5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione is CN1C(=O)NC(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C1=O.
What is the InChIKey of (5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione?
The InChIKey is OKJIIXNCCUXFRS-XFFZJAGNSA-N. The full InChI is InChI=1S/C16H10BrN3O6/c1-19-15(22)11(14(21)18-16(19)23)7-9-3-5-13(26-9)10-4-2-8(20(24)25)6-12(10)17/h2-7H,1H3,(H,18,21,23)/b11-7-.
What are the key properties of (5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione?
(5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione has a molecular weight of 420.18 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5345846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).