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

C16H11N3O6 — CID 2866016

IUPAC5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(-c2ccc(C=C3C(=O)NC(=O)NC3=O)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H11N3O6/c1-8-6-9(2-4-12(8)19(23)24)13-5-3-10(25-13)7-11-14(20)17-16(22)18-15(11)21/h2-7H,1H3,(H2,17,18,20,21,22)
InChIKeyFWEQFBGOWJIGRP-UHFFFAOYSA-N
MW341.28 g/mol
LogP1.91
Rot. Bonds3

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

5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2866016) has the molecular formula C16H11N3O6 and a molecular weight of 341.28 g/mol. Its IUPAC name is 5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2866016
Molecular FormulaC16H11N3O6
Molecular Weight341.28 g/mol
Exact Mass341.06
IUPAC Name5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(-c2ccc(C=C3C(=O)NC(=O)NC3=O)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H11N3O6/c1-8-6-9(2-4-12(8)19(23)24)13-5-3-10(25-13)7-11-14(20)17-16(22)18-15(11)21/h2-7H,1H3,(H2,17,18,20,21,22)
InChIKeyFWEQFBGOWJIGRP-UHFFFAOYSA-N
XLogP1.91
TPSA131.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 51.91
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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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 2866016) is 5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1cc(-c2ccc(C=C3C(=O)NC(=O)NC3=O)o2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is FWEQFBGOWJIGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O6/c1-8-6-9(2-4-12(8)19(23)24)13-5-3-10(25-13)7-11-14(20)17-16(22)18-15(11)21/h2-7H,1H3,(H2,17,18,20,21,22).
What are the key properties of 5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 341.28 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2866016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).