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

C15H10BrN3O3 — CID 126019330

IUPAC5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cccn2-c2cccc(Br)c2)C(=O)N1
InChIInChI=1S/C15H10BrN3O3/c16-9-3-1-4-10(7-9)19-6-2-5-11(19)8-12-13(20)17-15(22)18-14(12)21/h1-8H,(H2,17,18,20,21,22)
InChIKeyRSSCBYJZPWTXCB-UHFFFAOYSA-N
MW360.17 g/mol
LogP1.99
Rot. Bonds2

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

5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126019330) has the molecular formula C15H10BrN3O3 and a molecular weight of 360.17 g/mol. Its IUPAC name is 5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126019330
Molecular FormulaC15H10BrN3O3
Molecular Weight360.17 g/mol
Exact Mass358.99
IUPAC Name5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cccn2-c2cccc(Br)c2)C(=O)N1
InChIInChI=1S/C15H10BrN3O3/c16-9-3-1-4-10(7-9)19-6-2-5-11(19)8-12-13(20)17-15(22)18-14(12)21/h1-8H,(H2,17,18,20,21,22)
InChIKeyRSSCBYJZPWTXCB-UHFFFAOYSA-N
XLogP1.99
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.17
LogP ≤ 51.99
H-Bond Donors ≤ 52
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-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6516566
(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126025409
5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2281234
(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(2,4-diethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126019566
4-[2-[[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide
CID 1016230
3-[2-[(E)-[1-(4-bromo-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126089842
(5E)-1-(3-bromophenyl)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50856129
(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137047389
1-(4-bromo-2-methylphenyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2897446
(5E)-1-phenyl-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6228822
(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137129194
(3E)-5-bromo-3-[(1-methylpyrrol-2-yl)methylidene]-1H-indol-2-one
CID 22607647

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126019330) is 5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2cccn2-c2cccc(Br)c2)C(=O)N1.
What is the InChIKey of 5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is RSSCBYJZPWTXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3O3/c16-9-3-1-4-10(7-9)19-6-2-5-11(19)8-12-13(20)17-15(22)18-14(12)21/h1-8H,(H2,17,18,20,21,22).
What are the key properties of 5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 360.17 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126019330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).