(5Z)-5-benzylidene-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione

C17H11ClN2O3 — CID 741467

IUPAC(5Z)-5-benzylidene-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccccc1
InChIInChI=1S/C17H11ClN2O3/c18-12-6-8-13(9-7-12)20-16(22)14(15(21)19-17(20)23)10-11-4-2-1-3-5-11/h1-10H,(H,19,21,23)/b14-10-
InChIKeyNYQCRFFOZATJJX-UVTDQMKNSA-N
MW326.74 g/mol
LogP3.01
Rot. Bonds2

About (5Z)-5-benzylidene-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-benzylidene-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 741467) has the molecular formula C17H11ClN2O3 and a molecular weight of 326.74 g/mol. Its IUPAC name is (5Z)-5-benzylidene-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-benzylidene-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID741467
Molecular FormulaC17H11ClN2O3
Molecular Weight326.74 g/mol
Exact Mass326.05
IUPAC Name(5Z)-5-benzylidene-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccccc1
InChIInChI=1S/C17H11ClN2O3/c18-12-6-8-13(9-7-12)20-16(22)14(15(21)19-17(20)23)10-11-4-2-1-3-5-11/h1-10H,(H,19,21,23)/b14-10-
InChIKeyNYQCRFFOZATJJX-UVTDQMKNSA-N
XLogP3.01
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 53.01
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-benzylidene-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-benzylidene-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione (CID 741467) is (5Z)-5-benzylidene-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-benzylidene-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-benzylidene-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccccc1.
What is the InChIKey of (5Z)-5-benzylidene-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is NYQCRFFOZATJJX-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H11ClN2O3/c18-12-6-8-13(9-7-12)20-16(22)14(15(21)19-17(20)23)10-11-4-2-1-3-5-11/h1-10H,(H,19,21,23)/b14-10-.
What are the key properties of (5Z)-5-benzylidene-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-benzylidene-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 326.74 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-benzylidene-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 741467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).