(5E)-1-(4-bromo-3-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione

C16H11BrN2O4 — CID 2266185

IUPAC(5E)-1-(4-bromo-3-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESCc1cc(N2C(=O)NC(=O)/C(=C\c3ccco3)C2=O)ccc1Br
InChIInChI=1S/C16H11BrN2O4/c1-9-7-10(4-5-13(9)17)19-15(21)12(14(20)18-16(19)22)8-11-3-2-6-23-11/h2-8H,1H3,(H,18,20,22)/b12-8+
InChIKeyZFAJCBMDDYZFHI-XYOKQWHBSA-N
MW375.18 g/mol
LogP3.02
Rot. Bonds2

About (5E)-1-(4-bromo-3-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione

(5E)-1-(4-bromo-3-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione (PubChem CID 2266185) has the molecular formula C16H11BrN2O4 and a molecular weight of 375.18 g/mol. Its IUPAC name is (5E)-1-(4-bromo-3-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(4-bromo-3-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
PubChem CID2266185
Molecular FormulaC16H11BrN2O4
Molecular Weight375.18 g/mol
Exact Mass373.99
IUPAC Name(5E)-1-(4-bromo-3-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESCc1cc(N2C(=O)NC(=O)/C(=C\c3ccco3)C2=O)ccc1Br
InChIInChI=1S/C16H11BrN2O4/c1-9-7-10(4-5-13(9)17)19-15(21)12(14(20)18-16(19)22)8-11-3-2-6-23-11/h2-8H,1H3,(H,18,20,22)/b12-8+
InChIKeyZFAJCBMDDYZFHI-XYOKQWHBSA-N
XLogP3.02
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.18
LogP ≤ 53.02
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

1-(3-chloro-4-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 930498
1-(4-bromo-3-methylphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1365872
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
(5Z)-1-(4-bromo-3-methylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1366640
1-(4-bromo-3-methylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2883731
(5E)-1-(4-bromo-3-methylphenyl)-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1366557
1-(4-bromo-3-methylphenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1347447
(5E)-1-(5-chloro-2-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 126217694
1-(4-bromo-3-methylphenyl)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6791254
(5E)-5-[(2-bromophenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 2276090
5-(furan-2-ylmethylidene)-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 747605

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-bromo-3-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(4-bromo-3-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione (CID 2266185) is (5E)-1-(4-bromo-3-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(4-bromo-3-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(4-bromo-3-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione is Cc1cc(N2C(=O)NC(=O)/C(=C\c3ccco3)C2=O)ccc1Br.
What is the InChIKey of (5E)-1-(4-bromo-3-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The InChIKey is ZFAJCBMDDYZFHI-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H11BrN2O4/c1-9-7-10(4-5-13(9)17)19-15(21)12(14(20)18-16(19)22)8-11-3-2-6-23-11/h2-8H,1H3,(H,18,20,22)/b12-8+.
What are the key properties of (5E)-1-(4-bromo-3-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
(5E)-1-(4-bromo-3-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione has a molecular weight of 375.18 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-bromo-3-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2266185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).