5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C16H15BrN2O4 — CID 2263962

IUPAC5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESC=CCOc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1Br
InChIInChI=1S/C16H15BrN2O4/c1-4-7-23-13-6-5-10(9-12(13)17)8-11-14(20)18(2)16(22)19(3)15(11)21/h4-6,8-9H,1,7H2,2-3H3
InChIKeyDFGSCOONQSNIRI-UHFFFAOYSA-N
MW379.21 g/mol
LogP2.45
Rot. Bonds4

About 5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 2263962) has the molecular formula C16H15BrN2O4 and a molecular weight of 379.21 g/mol. Its IUPAC name is 5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID2263962
Molecular FormulaC16H15BrN2O4
Molecular Weight379.21 g/mol
Exact Mass378.02
IUPAC Name5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESC=CCOc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1Br
InChIInChI=1S/C16H15BrN2O4/c1-4-7-23-13-6-5-10(9-12(13)17)8-11-14(20)18(2)16(22)19(3)15(11)21/h4-6,8-9H,1,7H2,2-3H3
InChIKeyDFGSCOONQSNIRI-UHFFFAOYSA-N
XLogP2.45
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 52.45
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': '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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Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 2263962) is 5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is C=CCOc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1Br.
What is the InChIKey of 5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is DFGSCOONQSNIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O4/c1-4-7-23-13-6-5-10(9-12(13)17)8-11-14(20)18(2)16(22)19(3)15(11)21/h4-6,8-9H,1,7H2,2-3H3.
What are the key properties of 5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 379.21 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2263962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).