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

C17H17BrN2O3 — CID 1325241

IUPAC(5Z)-5-[(4-bromophenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C\c1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2O3/c18-12-8-6-11(7-9-12)10-14-15(21)19-17(23)20(16(14)22)13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H,19,21,23)/b14-10-
InChIKeyTUXCUKIUMCSHBE-UVTDQMKNSA-N
MW377.24 g/mol
LogP3.24
Rot. Bonds2

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

(5Z)-5-[(4-bromophenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione (PubChem CID 1325241) has the molecular formula C17H17BrN2O3 and a molecular weight of 377.24 g/mol. Its IUPAC name is (5Z)-5-[(4-bromophenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[(4-bromophenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
PubChem CID1325241
Molecular FormulaC17H17BrN2O3
Molecular Weight377.24 g/mol
Exact Mass376.04
IUPAC Name(5Z)-5-[(4-bromophenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C\c1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2O3/c18-12-8-6-11(7-9-12)10-14-15(21)19-17(23)20(16(14)22)13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H,19,21,23)/b14-10-
InChIKeyTUXCUKIUMCSHBE-UVTDQMKNSA-N
XLogP3.24
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-cyclohexyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6849225
(5Z)-1-cyclohexyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 18531630
5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 3928670
1-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 3272756
(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione
CID 126212018
(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 7357068
(5Z)-1-cyclohexyl-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2288276
1-cyclohexyl-5-[(2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4202872
(5Z)-1-cyclopentyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 951661
(5Z)-1-cyclohexyl-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 882762
(5Z)-5-[[4-(azepan-1-yl)phenyl]methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1390596
(5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 1325464

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-bromophenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[(4-bromophenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione (CID 1325241) is (5Z)-5-[(4-bromophenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[(4-bromophenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[(4-bromophenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C\c1ccc(Br)cc1.
What is the InChIKey of (5Z)-5-[(4-bromophenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?
The InChIKey is TUXCUKIUMCSHBE-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H17BrN2O3/c18-12-8-6-11(7-9-12)10-14-15(21)19-17(23)20(16(14)22)13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H,19,21,23)/b14-10-.
What are the key properties of (5Z)-5-[(4-bromophenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?
(5Z)-5-[(4-bromophenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione has a molecular weight of 377.24 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-bromophenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1325241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).