(5E)-1-(4-chlorophenyl)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

C17H14ClN3O3 — CID 50856079

IUPAC(5E)-1-(4-chlorophenyl)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)n1C
InChIInChI=1S/C17H14ClN3O3/c1-10-3-6-13(20(10)2)9-14-15(22)19-17(24)21(16(14)23)12-7-4-11(18)5-8-12/h3-9H,1-2H3,(H,19,22,24)/b14-9+
InChIKeyJOXREZVPPXTCGX-NTEUORMPSA-N
MW343.77 g/mol
LogP2.65
Rot. Bonds2

About (5E)-1-(4-chlorophenyl)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(4-chlorophenyl)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 50856079) has the molecular formula C17H14ClN3O3 and a molecular weight of 343.77 g/mol. Its IUPAC name is (5E)-1-(4-chlorophenyl)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(4-chlorophenyl)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID50856079
Molecular FormulaC17H14ClN3O3
Molecular Weight343.77 g/mol
Exact Mass343.07
IUPAC Name(5E)-1-(4-chlorophenyl)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)n1C
InChIInChI=1S/C17H14ClN3O3/c1-10-3-6-13(20(10)2)9-14-15(22)19-17(24)21(16(14)23)12-7-4-11(18)5-8-12/h3-9H,1-2H3,(H,19,22,24)/b14-9+
InChIKeyJOXREZVPPXTCGX-NTEUORMPSA-N
XLogP2.65
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 52.65
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)-1-(4-chlorophenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50856347
(5E)-1-(3-bromophenyl)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50856129
1-(4-chlorophenyl)-5-[(2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4524472
(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2281760
1-(4-chlorophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2884564
(5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2281301
1-(4-chlorophenyl)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3121478
(5E)-1-(4-chlorophenyl)-5-[(2-chlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6148901
(5Z)-1-(4-chlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6935141
1-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1237685
(5Z)-1-(4-chlorophenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 50858071
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126241993

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-chlorophenyl)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(4-chlorophenyl)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 50856079) is (5E)-1-(4-chlorophenyl)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(4-chlorophenyl)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(4-chlorophenyl)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)n1C.
What is the InChIKey of (5E)-1-(4-chlorophenyl)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is JOXREZVPPXTCGX-NTEUORMPSA-N. The full InChI is InChI=1S/C17H14ClN3O3/c1-10-3-6-13(20(10)2)9-14-15(22)19-17(24)21(16(14)23)12-7-4-11(18)5-8-12/h3-9H,1-2H3,(H,19,22,24)/b14-9+.
What are the key properties of (5E)-1-(4-chlorophenyl)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(4-chlorophenyl)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 343.77 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-chlorophenyl)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50856079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).