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

C20H13N3O7 — CID 124549322

IUPAC(5Z)-1-(furan-2-ylmethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C20H13N3O7/c24-18-15(19(25)22(20(26)21-18)11-13-4-3-9-29-13)10-12-7-8-17(30-12)14-5-1-2-6-16(14)23(27)28/h1-10H,11H2,(H,21,24,26)/b15-10-
InChIKeyFUJJXUMLIPYVPI-GDNBJRDFSA-N
MW407.34 g/mol
LogP3.11
Rot. Bonds5

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

(5Z)-1-(furan-2-ylmethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 124549322) has the molecular formula C20H13N3O7 and a molecular weight of 407.34 g/mol. Its IUPAC name is (5Z)-1-(furan-2-ylmethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-(furan-2-ylmethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID124549322
Molecular FormulaC20H13N3O7
Molecular Weight407.34 g/mol
Exact Mass407.08
IUPAC Name(5Z)-1-(furan-2-ylmethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C20H13N3O7/c24-18-15(19(25)22(20(26)21-18)11-13-4-3-9-29-13)10-12-7-8-17(30-12)14-5-1-2-6-16(14)23(27)28/h1-10H,11H2,(H,21,24,26)/b15-10-
InChIKeyFUJJXUMLIPYVPI-GDNBJRDFSA-N
XLogP3.11
TPSA135.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 53.11
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

(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 96880357
(5Z)-1-(furan-2-ylmethyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1335255
1-(furan-2-ylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3445213
(5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 2277385
(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2170125
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 6150824
1-(furan-2-ylmethyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3837637
(5Z)-3-ethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione
CID 126243794
(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-propylimidazolidine-2,4-dione
CID 126243676
1-(3,4-dimethylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1338067
(5Z)-1-(4-fluorophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1312884
(5Z)-1-(3-chloro-4-methylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2300372

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(furan-2-ylmethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-(furan-2-ylmethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 124549322) is (5Z)-1-(furan-2-ylmethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-(furan-2-ylmethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-(furan-2-ylmethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of (5Z)-1-(furan-2-ylmethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is FUJJXUMLIPYVPI-GDNBJRDFSA-N. The full InChI is InChI=1S/C20H13N3O7/c24-18-15(19(25)22(20(26)21-18)11-13-4-3-9-29-13)10-12-7-8-17(30-12)14-5-1-2-6-16(14)23(27)28/h1-10H,11H2,(H,21,24,26)/b15-10-.
What are the key properties of (5Z)-1-(furan-2-ylmethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-(furan-2-ylmethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 407.34 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(furan-2-ylmethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124549322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).