(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione

C20H17N3O7 — CID 2263721

IUPAC(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H17N3O7/c1-11-5-4-6-13(7-11)22-19(25)14(18(24)21-20(22)26)8-12-9-16(29-2)17(30-3)10-15(12)23(27)28/h4-10H,1-3H3,(H,21,24,26)/b14-8-
InChIKeyRTDNNQZWEXCNES-ZSOIEALJSA-N
MW411.37 g/mol
LogP2.59
Rot. Bonds5

About (5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2263721) has the molecular formula C20H17N3O7 and a molecular weight of 411.37 g/mol. Its IUPAC name is (5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID2263721
Molecular FormulaC20H17N3O7
Molecular Weight411.37 g/mol
Exact Mass411.11
IUPAC Name(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H17N3O7/c1-11-5-4-6-13(7-11)22-19(25)14(18(24)21-20(22)26)8-12-9-16(29-2)17(30-3)10-15(12)23(27)28/h4-10H,1-3H3,(H,21,24,26)/b14-8-
InChIKeyRTDNNQZWEXCNES-ZSOIEALJSA-N
XLogP2.59
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1361226
(5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2261569
5-[(4-methoxynaphthalen-1-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1353448
1-(2,3-dimethylphenyl)-5-[[5-methoxy-4-(3-methylbutoxy)-2-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5185371
1-(4-chlorophenyl)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2861286
(5Z)-5-[(4-methoxyphenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5400335
(5E)-1-(3-methylphenyl)-5-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 96892912
(5Z)-5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2201966
(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1358039
1-(3-methylphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 704827
(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 1348148
(5Z)-1-(3,5-dimethylphenyl)-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5441935

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 2263721) is (5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione is COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is RTDNNQZWEXCNES-ZSOIEALJSA-N. The full InChI is InChI=1S/C20H17N3O7/c1-11-5-4-6-13(7-11)22-19(25)14(18(24)21-20(22)26)8-12-9-16(29-2)17(30-3)10-15(12)23(27)28/h4-10H,1-3H3,(H,21,24,26)/b14-8-.
What are the key properties of (5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 411.37 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2263721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).