5-[[(3,4-dichlorophenyl)methyl-methylamino]methylidene]-1,3-diazinane-2,4,6-trione

C13H11Cl2N3O3 — CID 4798551

IUPAC5-[[(3,4-dichlorophenyl)methyl-methylamino]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN(C=C1C(=O)NC(=O)NC1=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H11Cl2N3O3/c1-18(5-7-2-3-9(14)10(15)4-7)6-8-11(19)16-13(21)17-12(8)20/h2-4,6H,5H2,1H3,(H2,16,17,19,20,21)
InChIKeyRNSLRFSEOOKVOP-UHFFFAOYSA-N
MW328.16 g/mol
LogP1.68
Rot. Bonds3

About 5-[[(3,4-dichlorophenyl)methyl-methylamino]methylidene]-1,3-diazinane-2,4,6-trione

5-[[(3,4-dichlorophenyl)methyl-methylamino]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 4798551) has the molecular formula C13H11Cl2N3O3 and a molecular weight of 328.16 g/mol. Its IUPAC name is 5-[[(3,4-dichlorophenyl)methyl-methylamino]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[(3,4-dichlorophenyl)methyl-methylamino]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID4798551
Molecular FormulaC13H11Cl2N3O3
Molecular Weight328.16 g/mol
Exact Mass327.02
IUPAC Name5-[[(3,4-dichlorophenyl)methyl-methylamino]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN(C=C1C(=O)NC(=O)NC1=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H11Cl2N3O3/c1-18(5-7-2-3-9(14)10(15)4-7)6-8-11(19)16-13(21)17-12(8)20/h2-4,6H,5H2,1H3,(H2,16,17,19,20,21)
InChIKeyRNSLRFSEOOKVOP-UHFFFAOYSA-N
XLogP1.68
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 51.68
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': '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 5-[[(3,4-dichlorophenyl)methyl-methylamino]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[(3,4-dichlorophenyl)methyl-methylamino]methylidene]-1,3-diazinane-2,4,6-trione (CID 4798551) is 5-[[(3,4-dichlorophenyl)methyl-methylamino]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[(3,4-dichlorophenyl)methyl-methylamino]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[(3,4-dichlorophenyl)methyl-methylamino]methylidene]-1,3-diazinane-2,4,6-trione is CN(C=C1C(=O)NC(=O)NC1=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-[[(3,4-dichlorophenyl)methyl-methylamino]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is RNSLRFSEOOKVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O3/c1-18(5-7-2-3-9(14)10(15)4-7)6-8-11(19)16-13(21)17-12(8)20/h2-4,6H,5H2,1H3,(H2,16,17,19,20,21).
What are the key properties of 5-[[(3,4-dichlorophenyl)methyl-methylamino]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[(3,4-dichlorophenyl)methyl-methylamino]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 328.16 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3,4-dichlorophenyl)methyl-methylamino]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4798551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).