(5E)-5-benzylidene-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione

C17H11BrN2O3 — CID 1375968

IUPAC(5E)-5-benzylidene-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccccc1
InChIInChI=1S/C17H11BrN2O3/c18-12-6-8-13(9-7-12)20-16(22)14(15(21)19-17(20)23)10-11-4-2-1-3-5-11/h1-10H,(H,19,21,23)/b14-10+
InChIKeyQXWVHLZNGSHUEK-GXDHUFHOSA-N
MW371.19 g/mol
LogP3.12
Rot. Bonds2

About (5E)-5-benzylidene-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-benzylidene-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 1375968) has the molecular formula C17H11BrN2O3 and a molecular weight of 371.19 g/mol. Its IUPAC name is (5E)-5-benzylidene-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-benzylidene-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID1375968
Molecular FormulaC17H11BrN2O3
Molecular Weight371.19 g/mol
Exact Mass370.00
IUPAC Name(5E)-5-benzylidene-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccccc1
InChIInChI=1S/C17H11BrN2O3/c18-12-6-8-13(9-7-12)20-16(22)14(15(21)19-17(20)23)10-11-4-2-1-3-5-11/h1-10H,(H,19,21,23)/b14-10+
InChIKeyQXWVHLZNGSHUEK-GXDHUFHOSA-N
XLogP3.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.19
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-bromophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5009664
(5Z)-1-(4-bromophenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50853552
(5Z)-1-(4-bromophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2276244
(5Z)-1-(4-bromophenyl)-5-[(2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1361957
1-(4-bromophenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2880215
(5E)-5-benzylidene-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 2272387
1-(4-bromophenyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6845590
1-(4-bromophenyl)-5-[[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3900986
(5Z)-1-(4-bromophenyl)-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1378037
1-(4-bromophenyl)-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5098927
(5E)-5-[(4-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2054849
1-(4-bromophenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3352455

Frequently Asked Questions

What is the IUPAC name of (5E)-5-benzylidene-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-benzylidene-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione (CID 1375968) is (5E)-5-benzylidene-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-benzylidene-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-benzylidene-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccccc1.
What is the InChIKey of (5E)-5-benzylidene-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is QXWVHLZNGSHUEK-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H11BrN2O3/c18-12-6-8-13(9-7-12)20-16(22)14(15(21)19-17(20)23)10-11-4-2-1-3-5-11/h1-10H,(H,19,21,23)/b14-10+.
What are the key properties of (5E)-5-benzylidene-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-benzylidene-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 371.19 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1375968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).