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

C14H10Br2N2O4 — CID 4116785

IUPAC5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESC=CCOc1c(Br)cc(C=C2C(=O)NC(=O)NC2=O)cc1Br
InChIInChI=1S/C14H10Br2N2O4/c1-2-3-22-11-9(15)5-7(6-10(11)16)4-8-12(19)17-14(21)18-13(8)20/h2,4-6H,1,3H2,(H2,17,18,19,20,21)
InChIKeyOXPVIXCGINDCEZ-UHFFFAOYSA-N
MW430.05 g/mol
LogP2.53
Rot. Bonds4

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

5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 4116785) has the molecular formula C14H10Br2N2O4 and a molecular weight of 430.05 g/mol. Its IUPAC name is 5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID4116785
Molecular FormulaC14H10Br2N2O4
Molecular Weight430.05 g/mol
Exact Mass427.90
IUPAC Name5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESC=CCOc1c(Br)cc(C=C2C(=O)NC(=O)NC2=O)cc1Br
InChIInChI=1S/C14H10Br2N2O4/c1-2-3-22-11-9(15)5-7(6-10(11)16)4-8-12(19)17-14(21)18-13(8)20/h2,4-6H,1,3H2,(H2,17,18,19,20,21)
InChIKeyOXPVIXCGINDCEZ-UHFFFAOYSA-N
XLogP2.53
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.05
LogP ≤ 52.53
H-Bond Donors ≤ 52
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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Related Compounds

5-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126051403
(5Z)-1-(3-bromophenyl)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 124533579
5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 5172924
2-[2-bromo-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 50871454
5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2880789
(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2263778
(5E)-5-[(3-bromo-5-iodo-4-prop-2-enoxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532489
N-(2-chlorophenyl)-2-[2,6-dibromo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126260821
5-[[3-bromo-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3641297
5-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126056370
5-[[3-bromo-5-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3875794
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5335495

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 4116785) is 5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is C=CCOc1c(Br)cc(C=C2C(=O)NC(=O)NC2=O)cc1Br.
What is the InChIKey of 5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is OXPVIXCGINDCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2N2O4/c1-2-3-22-11-9(15)5-7(6-10(11)16)4-8-12(19)17-14(21)18-13(8)20/h2,4-6H,1,3H2,(H2,17,18,19,20,21).
What are the key properties of 5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 430.05 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4116785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).