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

C20H15N3O5 — CID 1353399

IUPAC1-(4-methylphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)C(=CC=Cc3ccccc3[N+](=O)[O-])C2=O)cc1
InChIInChI=1S/C20H15N3O5/c1-13-9-11-15(12-10-13)22-19(25)16(18(24)21-20(22)26)7-4-6-14-5-2-3-8-17(14)23(27)28/h2-12H,1H3,(H,21,24,26)
InChIKeyDUKFVQOOMKTADZ-UHFFFAOYSA-N
MW377.36 g/mol
LogP3.13
Rot. Bonds4

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

1-(4-methylphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1353399) has the molecular formula C20H15N3O5 and a molecular weight of 377.36 g/mol. Its IUPAC name is 1-(4-methylphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-methylphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1353399
Molecular FormulaC20H15N3O5
Molecular Weight377.36 g/mol
Exact Mass377.10
IUPAC Name1-(4-methylphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)C(=CC=Cc3ccccc3[N+](=O)[O-])C2=O)cc1
InChIInChI=1S/C20H15N3O5/c1-13-9-11-15(12-10-13)22-19(25)16(18(24)21-20(22)26)7-4-6-14-5-2-3-8-17(14)23(27)28/h2-12H,1H3,(H,21,24,26)
InChIKeyDUKFVQOOMKTADZ-UHFFFAOYSA-N
XLogP3.13
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
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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Related Compounds

1-(4-methoxyphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 1353232
(5E)-5-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]-3-phenylimidazolidine-2,4-dione
CID 2300363
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
5-cinnamylidene-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 878109
(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 96885214
5-cinnamylidene-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 741459
(5Z)-5-[(4-methyl-3-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1360232
(5Z)-1-(3-chloro-4-methylphenyl)-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 2301032
(5E)-3-[(3-methylphenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]imidazolidine-2,4-dione
CID 126238521
5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2875921
(5E)-1-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2201926

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-methylphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (CID 1353399) is 1-(4-methylphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-methylphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-methylphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)NC(=O)C(=CC=Cc3ccccc3[N+](=O)[O-])C2=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is DUKFVQOOMKTADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O5/c1-13-9-11-15(12-10-13)22-19(25)16(18(24)21-20(22)26)7-4-6-14-5-2-3-8-17(14)23(27)28/h2-12H,1H3,(H,21,24,26).
What are the key properties of 1-(4-methylphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
1-(4-methylphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 377.36 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1353399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).