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

C18H14N4O6 — CID 7340663

IUPAC(5R)-1-(4-methoxyphenyl)-5-[(3-nitrophenyl)iminomethyl]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/c3cccc([N+](=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C18H14N4O6/c1-28-14-7-5-12(6-8-14)21-17(24)15(16(23)20-18(21)25)10-19-11-3-2-4-13(9-11)22(26)27/h2-10,15H,1H3,(H,20,23,25)/b19-10+/t15-/m1/s1
InChIKeyNUOKYAZGDWFGOE-GDXCHIGESA-N
MW382.33 g/mol
LogP2.20
Rot. Bonds5

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

(5R)-1-(4-methoxyphenyl)-5-[(3-nitrophenyl)iminomethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7340663) has the molecular formula C18H14N4O6 and a molecular weight of 382.33 g/mol. Its IUPAC name is (5R)-1-(4-methoxyphenyl)-5-[(3-nitrophenyl)iminomethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5R)-1-(4-methoxyphenyl)-5-[(3-nitrophenyl)iminomethyl]-1,3-diazinane-2,4,6-trione
PubChem CID7340663
Molecular FormulaC18H14N4O6
Molecular Weight382.33 g/mol
Exact Mass382.09
IUPAC Name(5R)-1-(4-methoxyphenyl)-5-[(3-nitrophenyl)iminomethyl]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/c3cccc([N+](=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C18H14N4O6/c1-28-14-7-5-12(6-8-14)21-17(24)15(16(23)20-18(21)25)10-19-11-3-2-4-13(9-11)22(26)27/h2-10,15H,1H3,(H,20,23,25)/b19-10+/t15-/m1/s1
InChIKeyNUOKYAZGDWFGOE-GDXCHIGESA-N
XLogP2.20
TPSA131.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

4-[[(5R)-1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzoic acid
CID 41016845
(5S)-5-[(4-butylphenyl)iminomethyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 7340674
3-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
CID 7368024
1-(4-fluorophenyl)-5-[2-(4-methoxyphenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7584153
1-(4-methoxyphenyl)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1359612
(5R)-1-(4-methoxyphenyl)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367202
(5S)-1-(4-methoxyphenyl)-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7368076
(5Z)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1109660
(5R)-5-[(3-hydroxyphenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7921974
2-[[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
CID 7367917
(5Z)-2-imino-3-(4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 16797927
(5Z)-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135676545

Frequently Asked Questions

What is the IUPAC name of (5R)-1-(4-methoxyphenyl)-5-[(3-nitrophenyl)iminomethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5R)-1-(4-methoxyphenyl)-5-[(3-nitrophenyl)iminomethyl]-1,3-diazinane-2,4,6-trione (CID 7340663) is (5R)-1-(4-methoxyphenyl)-5-[(3-nitrophenyl)iminomethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5R)-1-(4-methoxyphenyl)-5-[(3-nitrophenyl)iminomethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5R)-1-(4-methoxyphenyl)-5-[(3-nitrophenyl)iminomethyl]-1,3-diazinane-2,4,6-trione is COc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/c3cccc([N+](=O)[O-])c3)C2=O)cc1.
What is the InChIKey of (5R)-1-(4-methoxyphenyl)-5-[(3-nitrophenyl)iminomethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is NUOKYAZGDWFGOE-GDXCHIGESA-N. The full InChI is InChI=1S/C18H14N4O6/c1-28-14-7-5-12(6-8-14)21-17(24)15(16(23)20-18(21)25)10-19-11-3-2-4-13(9-11)22(26)27/h2-10,15H,1H3,(H,20,23,25)/b19-10+/t15-/m1/s1.
What are the key properties of (5R)-1-(4-methoxyphenyl)-5-[(3-nitrophenyl)iminomethyl]-1,3-diazinane-2,4,6-trione?
(5R)-1-(4-methoxyphenyl)-5-[(3-nitrophenyl)iminomethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 382.33 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-(4-methoxyphenyl)-5-[(3-nitrophenyl)iminomethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7340663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).