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

C15H10N4O5 — CID 2281234

IUPAC5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)C(=O)N1
InChIInChI=1S/C15H10N4O5/c20-13-12(14(21)17-15(22)16-13)8-11-2-1-7-18(11)9-3-5-10(6-4-9)19(23)24/h1-8H,(H2,16,17,20,21,22)
InChIKeyYAJOOPMUZNDVGB-UHFFFAOYSA-N
MW326.27 g/mol
LogP1.13
Rot. Bonds3

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

5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2281234) has the molecular formula C15H10N4O5 and a molecular weight of 326.27 g/mol. Its IUPAC name is 5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2281234
Molecular FormulaC15H10N4O5
Molecular Weight326.27 g/mol
Exact Mass326.07
IUPAC Name5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)C(=O)N1
InChIInChI=1S/C15H10N4O5/c20-13-12(14(21)17-15(22)16-13)8-11-2-1-7-18(11)9-3-5-10(6-4-9)19(23)24/h1-8H,(H2,16,17,20,21,22)
InChIKeyYAJOOPMUZNDVGB-UHFFFAOYSA-N
XLogP1.13
TPSA123.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4106049
1-(4-fluorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione
CID 2915257
1-(4-methylphenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione
CID 1352777
(5E)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126236252
(5E)-1-[(4-fluorophenyl)methyl]-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1311995
(5E)-1-(4-methoxyphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126021626
(4E)-1-(3,4-dichlorophenyl)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]pyrazolidine-3,5-dione
CID 5341137
(5E)-1-(2-ethoxyphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126251486
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126113773
5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126019330
(Z)-1-[1-(4-nitrophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 5398415
(5E)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2177880

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 2281234) is 5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)C(=O)N1.
What is the InChIKey of 5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is YAJOOPMUZNDVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O5/c20-13-12(14(21)17-15(22)16-13)8-11-2-1-7-18(11)9-3-5-10(6-4-9)19(23)24/h1-8H,(H2,16,17,20,21,22).
What are the key properties of 5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 326.27 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2281234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).