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

C13H12N4O5 — CID 2840530

IUPAC5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN(C)c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N4O5/c1-16(2)9-4-3-7(6-10(9)17(21)22)5-8-11(18)14-13(20)15-12(8)19/h3-6H,1-2H3,(H2,14,15,18,19,20)
InChIKeyINCCZBKYRPVEAS-UHFFFAOYSA-N
MW304.26 g/mol
LogP0.41
Rot. Bonds3

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

5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2840530) has the molecular formula C13H12N4O5 and a molecular weight of 304.26 g/mol. Its IUPAC name is 5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2840530
Molecular FormulaC13H12N4O5
Molecular Weight304.26 g/mol
Exact Mass304.08
IUPAC Name5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN(C)c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N4O5/c1-16(2)9-4-3-7(6-10(9)17(21)22)5-8-11(18)14-13(20)15-12(8)19/h3-6H,1-2H3,(H2,14,15,18,19,20)
InChIKeyINCCZBKYRPVEAS-UHFFFAOYSA-N
XLogP0.41
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', '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'}

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Related Compounds

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-((4-(dimethylamino)phenyl)methylene)-
CID 74464
5-(3-Nitrobenzylidene)hexahydropyrimidine-2,4,6-trione
CID 262410
5-[[4-(Dimethylamino)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2839791
5-[4-(diisobutylamino)-3-nitrobenzylidene]-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 2883762
5-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-ylidene]-1,3-diazinane-2,4,6-trione
CID 5879692
(5E)-1-methyl-5-[(2E)-3-(2-nitrophenyl)prop-2-enylidene]pyrimidine-2,4,6(1H,3H,5H)-trione
CID 2201779
N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 46890006
6-[3-(3-Nitro-4-piperidin-1-yl-benzoyl)-ureido]-hexanoic acid hydroxyamide
CID 46890672
5-[4-(4-benzoyl-1-piperazinyl)-3-nitrobenzylidene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2922136
5-(4-Nitrobenzylidene)barbituric acid
CID 338261
5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 70678511
5-[2-(4-Ethyl-piperazin-1-yl)-5-nitro-benzylidene]-pyrimidine-2,4,6-trione
CID 4886334

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 2840530) is 5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione is CN(C)c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1[N+](=O)[O-].
What is the InChIKey of 5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is INCCZBKYRPVEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5/c1-16(2)9-4-3-7(6-10(9)17(21)22)5-8-11(18)14-13(20)15-12(8)19/h3-6H,1-2H3,(H2,14,15,18,19,20).
What are the key properties of 5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 304.26 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2840530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).