(5E)-1-[(2-chlorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

C17H13ClN2O4 — CID 2188292

IUPAC(5E)-1-[(2-chlorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3Cl)C2=O)o1
InChIInChI=1S/C17H13ClN2O4/c1-10-6-7-12(24-10)8-13-15(21)19-17(23)20(16(13)22)9-11-4-2-3-5-14(11)18/h2-8H,9H2,1H3,(H,19,21,23)/b13-8+
InChIKeyQLYYBGQYQIWCTK-MDWZMJQESA-N
MW344.75 g/mol
LogP2.90
Rot. Bonds3

About (5E)-1-[(2-chlorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-[(2-chlorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2188292) has the molecular formula C17H13ClN2O4 and a molecular weight of 344.75 g/mol. Its IUPAC name is (5E)-1-[(2-chlorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-[(2-chlorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2188292
Molecular FormulaC17H13ClN2O4
Molecular Weight344.75 g/mol
Exact Mass344.06
IUPAC Name(5E)-1-[(2-chlorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3Cl)C2=O)o1
InChIInChI=1S/C17H13ClN2O4/c1-10-6-7-12(24-10)8-13-15(21)19-17(23)20(16(13)22)9-11-4-2-3-5-14(11)18/h2-8H,9H2,1H3,(H,19,21,23)/b13-8+
InChIKeyQLYYBGQYQIWCTK-MDWZMJQESA-N
XLogP2.90
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 52.90
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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Frequently Asked Questions

What is the IUPAC name of (5E)-1-[(2-chlorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-[(2-chlorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2188292) is (5E)-1-[(2-chlorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-[(2-chlorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-[(2-chlorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3Cl)C2=O)o1.
What is the InChIKey of (5E)-1-[(2-chlorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is QLYYBGQYQIWCTK-MDWZMJQESA-N. The full InChI is InChI=1S/C17H13ClN2O4/c1-10-6-7-12(24-10)8-13-15(21)19-17(23)20(16(13)22)9-11-4-2-3-5-14(11)18/h2-8H,9H2,1H3,(H,19,21,23)/b13-8+.
What are the key properties of (5E)-1-[(2-chlorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-[(2-chlorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 344.75 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-[(2-chlorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2188292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).