5-[(5-bromofuran-2-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C11H9BrN2O4 — CID 4090763

IUPAC5-[(5-bromofuran-2-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2ccc(Br)o2)C(=O)N(C)C1=O
InChIInChI=1S/C11H9BrN2O4/c1-13-9(15)7(10(16)14(2)11(13)17)5-6-3-4-8(12)18-6/h3-5H,1-2H3
InChIKeyHUTNGDDNJHGJLR-UHFFFAOYSA-N
MW313.11 g/mol
LogP1.48
Rot. Bonds1

About 5-[(5-bromofuran-2-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[(5-bromofuran-2-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 4090763) has the molecular formula C11H9BrN2O4 and a molecular weight of 313.11 g/mol. Its IUPAC name is 5-[(5-bromofuran-2-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(5-bromofuran-2-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID4090763
Molecular FormulaC11H9BrN2O4
Molecular Weight313.11 g/mol
Exact Mass311.97
IUPAC Name5-[(5-bromofuran-2-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2ccc(Br)o2)C(=O)N(C)C1=O
InChIInChI=1S/C11H9BrN2O4/c1-13-9(15)7(10(16)14(2)11(13)17)5-6-3-4-8(12)18-6/h3-5H,1-2H3
InChIKeyHUTNGDDNJHGJLR-UHFFFAOYSA-N
XLogP1.48
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.11
LogP ≤ 51.48
H-Bond Donors ≤ 50
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 5-[(5-bromofuran-2-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(5-bromofuran-2-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 4090763) is 5-[(5-bromofuran-2-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(5-bromofuran-2-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(5-bromofuran-2-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2ccc(Br)o2)C(=O)N(C)C1=O.
What is the InChIKey of 5-[(5-bromofuran-2-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is HUTNGDDNJHGJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O4/c1-13-9(15)7(10(16)14(2)11(13)17)5-6-3-4-8(12)18-6/h3-5H,1-2H3.
What are the key properties of 5-[(5-bromofuran-2-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[(5-bromofuran-2-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 313.11 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromofuran-2-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4090763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).