1-(4-bromophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C18H13BrN2O5 — CID 6614843

IUPAC1-(4-bromophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1O
InChIInChI=1S/C18H13BrN2O5/c1-26-15-9-10(2-7-14(15)22)8-13-16(23)20-18(25)21(17(13)24)12-5-3-11(19)4-6-12/h2-9,22H,1H3,(H,20,23,25)
InChIKeyXMHNOIPFJHKMDQ-UHFFFAOYSA-N
MW417.22 g/mol
LogP2.83
Rot. Bonds3

About 1-(4-bromophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

1-(4-bromophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 6614843) has the molecular formula C18H13BrN2O5 and a molecular weight of 417.22 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID6614843
Molecular FormulaC18H13BrN2O5
Molecular Weight417.22 g/mol
Exact Mass416.00
IUPAC Name1-(4-bromophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1O
InChIInChI=1S/C18H13BrN2O5/c1-26-15-9-10(2-7-14(15)22)8-13-16(23)20-18(25)21(17(13)24)12-5-3-11(19)4-6-12/h2-9,22H,1H3,(H,20,23,25)
InChIKeyXMHNOIPFJHKMDQ-UHFFFAOYSA-N
XLogP2.83
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.22
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-(4-bromophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-bromophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 6614843) is 1-(4-bromophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-bromophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-bromophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1O.
What is the InChIKey of 1-(4-bromophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is XMHNOIPFJHKMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O5/c1-26-15-9-10(2-7-14(15)22)8-13-16(23)20-18(25)21(17(13)24)12-5-3-11(19)4-6-12/h2-9,22H,1H3,(H,20,23,25).
What are the key properties of 1-(4-bromophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
1-(4-bromophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 417.22 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6614843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).