5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione

C18H10BrClN2O5 — CID 1362767

IUPAC5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C18H10BrClN2O5/c19-13-7-15-14(26-8-27-15)6-9(13)5-12-16(23)21-18(25)22(17(12)24)11-3-1-10(20)2-4-11/h1-7H,8H2,(H,21,23,25)
InChIKeyNOMZUKNXEHODDB-UHFFFAOYSA-N
MW449.64 g/mol
LogP3.50
Rot. Bonds2

About 5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione

5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 1362767) has the molecular formula C18H10BrClN2O5 and a molecular weight of 449.64 g/mol. Its IUPAC name is 5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID1362767
Molecular FormulaC18H10BrClN2O5
Molecular Weight449.64 g/mol
Exact Mass447.95
IUPAC Name5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C18H10BrClN2O5/c19-13-7-15-14(26-8-27-15)6-9(13)5-12-16(23)21-18(25)22(17(12)24)11-3-1-10(20)2-4-11/h1-7H,8H2,(H,21,23,25)
InChIKeyNOMZUKNXEHODDB-UHFFFAOYSA-N
XLogP3.50
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 53.50
H-Bond Donors ≤ 51
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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Related Compounds

(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione
CID 2251529
5-[(2-bromophenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2884126
(5E)-1-(4-chlorophenyl)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 94845379
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 2261730
(5E)-1-(4-chlorophenyl)-5-[(2-chlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6148901
1-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1237685
(5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2190053
4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 1367919
(5Z)-1-(4-ethoxyphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126118131
1-(4-chlorophenyl)-5-[(2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4524472
(5Z)-5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 124549411
(4E)-4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 2250918

Frequently Asked Questions

What is the IUPAC name of 5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione (CID 1362767) is 5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cc2c(cc1Br)OCO2.
What is the InChIKey of 5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is NOMZUKNXEHODDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrClN2O5/c19-13-7-15-14(26-8-27-15)6-9(13)5-12-16(23)21-18(25)22(17(12)24)11-3-1-10(20)2-4-11/h1-7H,8H2,(H,21,23,25).
What are the key properties of 5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?
5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 449.64 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1362767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).