1-(4-methoxyphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

C20H15N3O6 — CID 1353232

IUPAC1-(4-methoxyphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)C(=CC=Cc3ccccc3[N+](=O)[O-])C2=O)cc1
InChIInChI=1S/C20H15N3O6/c1-29-15-11-9-14(10-12-15)22-19(25)16(18(24)21-20(22)26)7-4-6-13-5-2-3-8-17(13)23(27)28/h2-12H,1H3,(H,21,24,26)
InChIKeyAPNSYCDVMRZNKG-UHFFFAOYSA-N
MW393.36 g/mol
LogP2.83
Rot. Bonds5

About 1-(4-methoxyphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

1-(4-methoxyphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1353232) has the molecular formula C20H15N3O6 and a molecular weight of 393.36 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1353232
Molecular FormulaC20H15N3O6
Molecular Weight393.36 g/mol
Exact Mass393.10
IUPAC Name1-(4-methoxyphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)C(=CC=Cc3ccccc3[N+](=O)[O-])C2=O)cc1
InChIInChI=1S/C20H15N3O6/c1-29-15-11-9-14(10-12-15)22-19(25)16(18(24)21-20(22)26)7-4-6-13-5-2-3-8-17(13)23(27)28/h2-12H,1H3,(H,21,24,26)
InChIKeyAPNSYCDVMRZNKG-UHFFFAOYSA-N
XLogP2.83
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

1-(4-methylphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 1353399
(5E)-5-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]-3-phenylimidazolidine-2,4-dione
CID 2300363
5-[3-(furan-2-yl)prop-2-enylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 703177
1-(3-chlorophenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1356859
(5E)-1-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180156
1-(4-methoxyphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3754434
(5E)-5-[(4-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2054849
(2S)-3-(4-methoxyphenyl)-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,2-dihydroquinazolin-4-one
CID 9011771
1-[2-(4-methoxyphenyl)ethenyl]-2-nitrobenzene
CID 73187719
(5E)-1-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6523030
(5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2261569
5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1361226

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-methoxyphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (CID 1353232) is 1-(4-methoxyphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-methoxyphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is COc1ccc(N2C(=O)NC(=O)C(=CC=Cc3ccccc3[N+](=O)[O-])C2=O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is APNSYCDVMRZNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O6/c1-29-15-11-9-14(10-12-15)22-19(25)16(18(24)21-20(22)26)7-4-6-13-5-2-3-8-17(13)23(27)28/h2-12H,1H3,(H,21,24,26).
What are the key properties of 1-(4-methoxyphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
1-(4-methoxyphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 393.36 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1353232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).