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

C18H13BrN2O4 — CID 1344347

IUPAC(5E)-1-(3-bromophenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c1
InChIInChI=1S/C18H13BrN2O4/c1-25-14-7-2-4-11(8-14)9-15-16(22)20-18(24)21(17(15)23)13-6-3-5-12(19)10-13/h2-10H,1H3,(H,20,22,24)/b15-9+
InChIKeyMLYUCQIUKFDIHM-OQLLNIDSSA-N
MW401.22 g/mol
LogP3.12
Rot. Bonds3

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

(5E)-1-(3-bromophenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1344347) has the molecular formula C18H13BrN2O4 and a molecular weight of 401.22 g/mol. Its IUPAC name is (5E)-1-(3-bromophenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(3-bromophenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1344347
Molecular FormulaC18H13BrN2O4
Molecular Weight401.22 g/mol
Exact Mass400.01
IUPAC Name(5E)-1-(3-bromophenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c1
InChIInChI=1S/C18H13BrN2O4/c1-25-14-7-2-4-11(8-14)9-15-16(22)20-18(24)21(17(15)23)13-6-3-5-12(19)10-13/h2-10H,1H3,(H,20,22,24)/b15-9+
InChIKeyMLYUCQIUKFDIHM-OQLLNIDSSA-N
XLogP3.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.22
LogP ≤ 53.12
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

(5Z)-5-[(3-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 873247
(5E)-1-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6523030
5-[(3,4-dimethoxyphenyl)methylidene]-1-(3-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1356548
1-(3,5-dimethylphenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1367873
5-[(4-fluorophenyl)methylidene]-1-(3-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 873287
1-(3-bromophenyl)-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2879994
(5Z)-5-[(3-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione
CID 2258250
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(3-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1247776
5-[[4-(diethylamino)phenyl]methylidene]-1-(3-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2870596
(5E)-1-(3-bromophenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1349319
(5Z)-5-[(4-methoxyphenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5400335
(5E)-1-(3-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2246277

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3-bromophenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(3-bromophenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 1344347) is (5E)-1-(3-bromophenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(3-bromophenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(3-bromophenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is COc1cccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c1.
What is the InChIKey of (5E)-1-(3-bromophenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is MLYUCQIUKFDIHM-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H13BrN2O4/c1-25-14-7-2-4-11(8-14)9-15-16(22)20-18(24)21(17(15)23)13-6-3-5-12(19)10-13/h2-10H,1H3,(H,20,22,24)/b15-9+.
What are the key properties of (5E)-1-(3-bromophenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(3-bromophenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 401.22 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3-bromophenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1344347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).