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

C19H15N3O6 — CID 2247759

IUPAC(5E)-1-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H15N3O6/c1-28-16-8-7-13(10-15(16)22(26)27)9-14-17(23)20-19(25)21(18(14)24)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,20,23,25)/b14-9+
InChIKeyDACLZVNBOMWKQD-NTEUORMPSA-N
MW381.34 g/mol
LogP2.27
Rot. Bonds5

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

(5E)-1-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2247759) has the molecular formula C19H15N3O6 and a molecular weight of 381.34 g/mol. Its IUPAC name is (5E)-1-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2247759
Molecular FormulaC19H15N3O6
Molecular Weight381.34 g/mol
Exact Mass381.10
IUPAC Name(5E)-1-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H15N3O6/c1-28-16-8-7-13(10-15(16)22(26)27)9-14-17(23)20-19(25)21(18(14)24)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,20,23,25)/b14-9+
InChIKeyDACLZVNBOMWKQD-NTEUORMPSA-N
XLogP2.27
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 52.27
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

(5E)-3-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]imidazolidine-2,4-dione
CID 126204208
(5E)-1-benzyl-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1345490
1-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6804288
(5Z)-1-(4-ethylphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2173854
1-(2-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3132219
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 5291604
(5Z)-3-[(2-fluorophenyl)methyl]-5-[(4-methoxy-3-nitrophenyl)methylidene]imidazolidine-2,4-dione
CID 2188994
5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4521323
(5E)-1-benzyl-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1331298
[4-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 2935346
1-(4-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5237569
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 5291603

Frequently Asked Questions

What is the IUPAC name of (5E)-1-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2247759) is (5E)-1-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione is COc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc1[N+](=O)[O-].
What is the InChIKey of (5E)-1-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is DACLZVNBOMWKQD-NTEUORMPSA-N. The full InChI is InChI=1S/C19H15N3O6/c1-28-16-8-7-13(10-15(16)22(26)27)9-14-17(23)20-19(25)21(18(14)24)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,20,23,25)/b14-9+.
What are the key properties of (5E)-1-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 381.34 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2247759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).