(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione

C18H11BrN2O5 — CID 2261730

IUPAC(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C18H11BrN2O5/c19-11-2-4-12(5-3-11)21-17(23)13(16(22)20-18(21)24)7-10-1-6-14-15(8-10)26-9-25-14/h1-8H,9H2,(H,20,22,24)/b13-7-
InChIKeyOKROLDLJZMWPIE-QPEQYQDCSA-N
MW415.20 g/mol
LogP2.84
Rot. Bonds2

About (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2261730) has the molecular formula C18H11BrN2O5 and a molecular weight of 415.20 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID2261730
Molecular FormulaC18H11BrN2O5
Molecular Weight415.20 g/mol
Exact Mass413.99
IUPAC Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C18H11BrN2O5/c19-11-2-4-12(5-3-11)21-17(23)13(16(22)20-18(21)24)7-10-1-6-14-15(8-10)26-9-25-14/h1-8H,9H2,(H,20,22,24)/b13-7-
InChIKeyOKROLDLJZMWPIE-QPEQYQDCSA-N
XLogP2.84
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.20
LogP ≤ 52.84
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

(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)pyrazolidine-3,5-dione
CID 2248997
4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)pyrazolidine-3,5-dione
CID 1159225
(5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124601147
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2274164
5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-1,3-diazinane-2,4,6-trione
CID 703523
(5Z)-1-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50855075
5-(1,3-benzodioxol-5-ylmethylidene)-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione
CID 1069769
(5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2190053
(5E)-5-benzylidene-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 1375968
5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1362767
1-(4-bromophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5009664
(5E)-1-(1,3-benzodioxol-5-yl)-5-[(3-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2275017

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione (CID 2261730) is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc2c(c1)OCO2.
What is the InChIKey of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is OKROLDLJZMWPIE-QPEQYQDCSA-N. The full InChI is InChI=1S/C18H11BrN2O5/c19-11-2-4-12(5-3-11)21-17(23)13(16(22)20-18(21)24)7-10-1-6-14-15(8-10)26-9-25-14/h1-8H,9H2,(H,20,22,24)/b13-7-.
What are the key properties of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 415.20 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2261730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).