(5E)-5-[(5-iodofuran-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

C12H9IN2O4 — CID 7320294

IUPAC(5E)-5-[(5-iodofuran-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)/C(=C\c2ccc(I)o2)C1=O
InChIInChI=1S/C12H9IN2O4/c1-2-5-15-11(17)8(10(16)14-12(15)18)6-7-3-4-9(13)19-7/h2-4,6H,1,5H2,(H,14,16,18)/b8-6+
InChIKeyDHLKALAZBKWMKJ-SOFGYWHQSA-N
MW372.12 g/mol
LogP1.53
Rot. Bonds3

About (5E)-5-[(5-iodofuran-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

(5E)-5-[(5-iodofuran-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 7320294) has the molecular formula C12H9IN2O4 and a molecular weight of 372.12 g/mol. Its IUPAC name is (5E)-5-[(5-iodofuran-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(5-iodofuran-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID7320294
Molecular FormulaC12H9IN2O4
Molecular Weight372.12 g/mol
Exact Mass371.96
IUPAC Name(5E)-5-[(5-iodofuran-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)/C(=C\c2ccc(I)o2)C1=O
InChIInChI=1S/C12H9IN2O4/c1-2-5-15-11(17)8(10(16)14-12(15)18)6-7-3-4-9(13)19-7/h2-4,6H,1,5H2,(H,14,16,18)/b8-6+
InChIKeyDHLKALAZBKWMKJ-SOFGYWHQSA-N
XLogP1.53
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.12
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[(5-iodofuran-2-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1360047
(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2248572
(5Z)-5-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 50871744
(5Z)-1-ethyl-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6341435
(5Z)-1-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 5396320
(5E)-1-(2,3-dichlorophenyl)-5-[(5-iodofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2266296
5-[(5-iodofuran-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1360306
ethyl 3-[5-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 6530114
(5E)-5-[(5-iodofuran-2-yl)methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
CID 126245479
(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2170125
5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 3490206
1-benzyl-5-[(5-bromofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1331713

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-iodofuran-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(5-iodofuran-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 7320294) is (5E)-5-[(5-iodofuran-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(5-iodofuran-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(5-iodofuran-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCN1C(=O)NC(=O)/C(=C\c2ccc(I)o2)C1=O.
What is the InChIKey of (5E)-5-[(5-iodofuran-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is DHLKALAZBKWMKJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H9IN2O4/c1-2-5-15-11(17)8(10(16)14-12(15)18)6-7-3-4-9(13)19-7/h2-4,6H,1,5H2,(H,14,16,18)/b8-6+.
What are the key properties of (5E)-5-[(5-iodofuran-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
(5E)-5-[(5-iodofuran-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 372.12 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-iodofuran-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7320294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).