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

C18H13N3O6 — CID 1358039

IUPAC(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc([N+](=O)[O-])cc1/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C18H13N3O6/c1-27-15-8-7-13(21(25)26)9-11(15)10-14-16(22)19-18(24)20(17(14)23)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,22,24)/b14-10+
InChIKeyGBHOKGNPSXJVAW-GXDHUFHOSA-N
MW367.32 g/mol
LogP2.27
Rot. Bonds4

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

(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 1358039) has the molecular formula C18H13N3O6 and a molecular weight of 367.32 g/mol. Its IUPAC name is (5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
PubChem CID1358039
Molecular FormulaC18H13N3O6
Molecular Weight367.32 g/mol
Exact Mass367.08
IUPAC Name(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc([N+](=O)[O-])cc1/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C18H13N3O6/c1-27-15-8-7-13(21(25)26)9-11(15)10-14-16(22)19-18(24)20(17(14)23)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,22,24)/b14-10+
InChIKeyGBHOKGNPSXJVAW-GXDHUFHOSA-N
XLogP2.27
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
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)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126099396
1-(4-chlorophenyl)-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91249309
(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2263705
2-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxy-4-nitrophenolate
CID 2267283
(5E)-3-(3-chlorophenyl)-5-[(2-methoxy-5-nitrophenyl)methylidene]imidazolidine-2,4-dione
CID 126080475
2-methoxy-5-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoate
CID 2179362
5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 2914960
(5E)-1-(4-bromophenyl)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126084118
2-[2-methoxy-4-[[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 2932915
(5E)-1-(3-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2246277
(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2201806
(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2263721

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione (CID 1358039) is (5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione is COc1ccc([N+](=O)[O-])cc1/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of (5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
The InChIKey is GBHOKGNPSXJVAW-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H13N3O6/c1-27-15-8-7-13(21(25)26)9-11(15)10-14-16(22)19-18(24)20(17(14)23)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,22,24)/b14-10+.
What are the key properties of (5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 367.32 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1358039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).