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

C21H15N3O8 — CID 3445213

IUPAC1-(furan-2-ylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc([N+](=O)[O-])cc1-c1ccc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)o1
InChIInChI=1S/C21H15N3O8/c1-30-17-6-4-12(24(28)29)9-15(17)18-7-5-13(32-18)10-16-19(25)22-21(27)23(20(16)26)11-14-3-2-8-31-14/h2-10H,11H2,1H3,(H,22,25,27)
InChIKeyDKZDYPKVMSERDN-UHFFFAOYSA-N
MW437.36 g/mol
LogP3.12
Rot. Bonds6

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

1-(furan-2-ylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3445213) has the molecular formula C21H15N3O8 and a molecular weight of 437.36 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID3445213
Molecular FormulaC21H15N3O8
Molecular Weight437.36 g/mol
Exact Mass437.09
IUPAC Name1-(furan-2-ylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc([N+](=O)[O-])cc1-c1ccc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)o1
InChIInChI=1S/C21H15N3O8/c1-30-17-6-4-12(24(28)29)9-15(17)18-7-5-13(32-18)10-16-19(25)22-21(27)23(20(16)26)11-14-3-2-8-31-14/h2-10H,11H2,1H3,(H,22,25,27)
InChIKeyDKZDYPKVMSERDN-UHFFFAOYSA-N
XLogP3.12
TPSA145.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
(5Z)-1-(furan-2-ylmethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124549322
(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126397281
1-cyclohexyl-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3974760
(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126179451
(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-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2263705
(5E)-3-[(4-bromophenyl)methyl]-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione
CID 1317032
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 1135453
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 6150824
(5E)-1-(2,5-dimethylphenyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126253247

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(furan-2-ylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 3445213) is 1-(furan-2-ylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(furan-2-ylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(furan-2-ylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is COc1ccc([N+](=O)[O-])cc1-c1ccc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)o1.
What is the InChIKey of 1-(furan-2-ylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is DKZDYPKVMSERDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O8/c1-30-17-6-4-12(24(28)29)9-15(17)18-7-5-13(32-18)10-16-19(25)22-21(27)23(20(16)26)11-14-3-2-8-31-14/h2-10H,11H2,1H3,(H,22,25,27).
What are the key properties of 1-(furan-2-ylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
1-(furan-2-ylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 437.36 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3445213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).