1,3-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione

C13H11N3O5 — CID 2319832

IUPAC1,3-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)C(=O)N(C)C1=O
InChIInChI=1S/C13H11N3O5/c1-14-11(17)10(12(18)15(2)13(14)19)7-8-3-5-9(6-4-8)16(20)21/h3-7H,1-2H3
InChIKeyGOLASROORCXIBD-UHFFFAOYSA-N
MW289.25 g/mol
LogP1.03
Rot. Bonds2

About 1,3-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2319832) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2319832
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name1,3-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)C(=O)N(C)C1=O
InChIInChI=1S/C13H11N3O5/c1-14-11(17)10(12(18)15(2)13(14)19)7-8-3-5-9(6-4-8)16(20)21/h3-7H,1-2H3
InChIKeyGOLASROORCXIBD-UHFFFAOYSA-N
XLogP1.03
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.03
H-Bond Donors ≤ 50
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2319832) is 1,3-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is GOLASROORCXIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c1-14-11(17)10(12(18)15(2)13(14)19)7-8-3-5-9(6-4-8)16(20)21/h3-7H,1-2H3.
What are the key properties of 1,3-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 289.25 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2319832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).