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

C16H11N3O7 — CID 3754434

IUPAC1-(4-methoxyphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc([N+](=O)[O-])o3)C2=O)cc1
InChIInChI=1S/C16H11N3O7/c1-25-10-4-2-9(3-5-10)18-15(21)12(14(20)17-16(18)22)8-11-6-7-13(26-11)19(23)24/h2-8H,1H3,(H,17,20,22)
InChIKeyNYOVVPQEUCYLSQ-UHFFFAOYSA-N
MW357.28 g/mol
LogP1.86
Rot. Bonds4

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

1-(4-methoxyphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3754434) has the molecular formula C16H11N3O7 and a molecular weight of 357.28 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID3754434
Molecular FormulaC16H11N3O7
Molecular Weight357.28 g/mol
Exact Mass357.06
IUPAC Name1-(4-methoxyphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc([N+](=O)[O-])o3)C2=O)cc1
InChIInChI=1S/C16H11N3O7/c1-25-10-4-2-9(3-5-10)18-15(21)12(14(20)17-16(18)22)8-11-6-7-13(26-11)19(23)24/h2-8H,1H3,(H,17,20,22)
InChIKeyNYOVVPQEUCYLSQ-UHFFFAOYSA-N
XLogP1.86
TPSA131.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-(3-methoxyphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1353496
1-(4-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1353327
5-[(5-iodofuran-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1360306
1-(3-methylphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 704827
(5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2254558
(5E)-1-(4-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1362929
(5E)-5-[(5-nitrofuran-2-yl)methylidene]-1-(2,4,6-trimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 2274211
(5Z)-5-[(5-nitrofuran-2-yl)methylidene]-1-(2,4,6-trimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 2274212
4-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 1270258
5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 3619132
1-(4-methoxyphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2870643
1-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1109592

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-methoxyphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 3754434) is 1-(4-methoxyphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-methoxyphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc([N+](=O)[O-])o3)C2=O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is NYOVVPQEUCYLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O7/c1-25-10-4-2-9(3-5-10)18-15(21)12(14(20)17-16(18)22)8-11-6-7-13(26-11)19(23)24/h2-8H,1H3,(H,17,20,22).
What are the key properties of 1-(4-methoxyphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
1-(4-methoxyphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 357.28 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3754434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).