(5Z)-1-ethyl-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

C12H12N2O4 — CID 6341435

IUPAC(5Z)-1-ethyl-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCN1C(=O)NC(=O)/C(=C/c2ccc(C)o2)C1=O
InChIInChI=1S/C12H12N2O4/c1-3-14-11(16)9(10(15)13-12(14)17)6-8-5-4-7(2)18-8/h4-6H,3H2,1-2H3,(H,13,15,17)/b9-6-
InChIKeyOSPHDDHNGKTSOC-TWGQIWQCSA-N
MW248.24 g/mol
LogP1.07
Rot. Bonds2

About (5Z)-1-ethyl-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-ethyl-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 6341435) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is (5Z)-1-ethyl-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-ethyl-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID6341435
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name(5Z)-1-ethyl-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCN1C(=O)NC(=O)/C(=C/c2ccc(C)o2)C1=O
InChIInChI=1S/C12H12N2O4/c1-3-14-11(16)9(10(15)13-12(14)17)6-8-5-4-7(2)18-8/h4-6H,3H2,1-2H3,(H,13,15,17)/b9-6-
InChIKeyOSPHDDHNGKTSOC-TWGQIWQCSA-N
XLogP1.07
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.07
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5Z)-1-[(4-fluorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 873297
1-[(4-methoxyphenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2870598
(5Z)-1-cyclohexyl-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 882762
4-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
CID 706216
(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126394497
1-(3-chloro-4-methylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 938132
(5E)-5-[(5-iodofuran-2-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7320294
1-(4-methoxyphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2870643
1-benzyl-5-[(5-bromofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1331713
(5E)-1-(2,4-dimethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126138140
1-(2-fluorophenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3638426
(5Z)-1-ethyl-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5425485

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-ethyl-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-ethyl-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 6341435) is (5Z)-1-ethyl-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-ethyl-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-ethyl-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCN1C(=O)NC(=O)/C(=C/c2ccc(C)o2)C1=O.
What is the InChIKey of (5Z)-1-ethyl-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is OSPHDDHNGKTSOC-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-3-14-11(16)9(10(15)13-12(14)17)6-8-5-4-7(2)18-8/h4-6H,3H2,1-2H3,(H,13,15,17)/b9-6-.
What are the key properties of (5Z)-1-ethyl-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-ethyl-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 248.24 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-ethyl-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6341435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).