(5Z)-1-(4-bromophenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

C16H12BrN3O3 — CID 50853552

IUPAC(5Z)-1-(4-bromophenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCn1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c1
InChIInChI=1S/C16H12BrN3O3/c1-19-7-6-10(9-19)8-13-14(21)18-16(23)20(15(13)22)12-4-2-11(17)3-5-12/h2-9H,1H3,(H,18,21,23)/b13-8-
InChIKeyFWYKQNMFOUZBIS-JYRVWZFOSA-N
MW374.19 g/mol
LogP2.45
Rot. Bonds2

About (5Z)-1-(4-bromophenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(4-bromophenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 50853552) has the molecular formula C16H12BrN3O3 and a molecular weight of 374.19 g/mol. Its IUPAC name is (5Z)-1-(4-bromophenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-(4-bromophenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID50853552
Molecular FormulaC16H12BrN3O3
Molecular Weight374.19 g/mol
Exact Mass373.01
IUPAC Name(5Z)-1-(4-bromophenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCn1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c1
InChIInChI=1S/C16H12BrN3O3/c1-19-7-6-10(9-19)8-13-14(21)18-16(23)20(15(13)22)12-4-2-11(17)3-5-12/h2-9H,1H3,(H,18,21,23)/b13-8-
InChIKeyFWYKQNMFOUZBIS-JYRVWZFOSA-N
XLogP2.45
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 52.45
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

(5E)-5-benzylidene-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 1375968
1-(4-bromophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5009664
1-(4-bromophenyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6845590
(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
(5E)-5-[[4-bromo-1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 124601004
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 2261730
1-(4-bromophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1323619
(5Z)-1-(4-bromophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50864357
(5Z)-1-(4-bromophenyl)-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1378037
1-(4-bromophenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2880215
(5Z)-1-(4-bromophenyl)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 92949479

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(4-bromophenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-(4-bromophenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 50853552) is (5Z)-1-(4-bromophenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-(4-bromophenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-(4-bromophenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is Cn1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c1.
What is the InChIKey of (5Z)-1-(4-bromophenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is FWYKQNMFOUZBIS-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H12BrN3O3/c1-19-7-6-10(9-19)8-13-14(21)18-16(23)20(15(13)22)12-4-2-11(17)3-5-12/h2-9H,1H3,(H,18,21,23)/b13-8-.
What are the key properties of (5Z)-1-(4-bromophenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-(4-bromophenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 374.19 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(4-bromophenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50853552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).