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

C17H9Cl2N3O5 — CID 126223846

IUPAC(5E)-5-[(2,6-dichlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C17H9Cl2N3O5/c18-13-2-1-3-14(19)11(13)8-12-15(23)20-17(25)21(16(12)24)9-4-6-10(7-5-9)22(26)27/h1-8H,(H,20,23,25)/b12-8+
InChIKeyRDNAUYCSFIIJEV-XYOKQWHBSA-N
MW406.18 g/mol
LogP3.57
Rot. Bonds3

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

(5E)-5-[(2,6-dichlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126223846) has the molecular formula C17H9Cl2N3O5 and a molecular weight of 406.18 g/mol. Its IUPAC name is (5E)-5-[(2,6-dichlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(2,6-dichlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID126223846
Molecular FormulaC17H9Cl2N3O5
Molecular Weight406.18 g/mol
Exact Mass404.99
IUPAC Name(5E)-5-[(2,6-dichlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C17H9Cl2N3O5/c18-13-2-1-3-14(19)11(13)8-12-15(23)20-17(25)21(16(12)24)9-4-6-10(7-5-9)22(26)27/h1-8H,(H,20,23,25)/b12-8+
InChIKeyRDNAUYCSFIIJEV-XYOKQWHBSA-N
XLogP3.57
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.18
LogP ≤ 53.57
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

(5E)-1-(3-chlorophenyl)-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126220796
(5Z)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 21215592
1-(4-chlorophenyl)-5-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3964386
1-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90957087
1-(4-bromophenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2880215
(5E)-1-(4-chlorophenyl)-5-[(2-chlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6148901
5-[(2,6-dichlorophenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3658582
3-[(2,6-dichlorophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 75299377
5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 3753695
[3-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
CID 126070765
(5E)-5-[(2-chlorophenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 7325586
1-(4-ethoxyphenyl)-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1375932

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2,6-dichlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(2,6-dichlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione (CID 126223846) is (5E)-5-[(2,6-dichlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(2,6-dichlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(2,6-dichlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/c1c(Cl)cccc1Cl.
What is the InChIKey of (5E)-5-[(2,6-dichlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is RDNAUYCSFIIJEV-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H9Cl2N3O5/c18-13-2-1-3-14(19)11(13)8-12-15(23)20-17(25)21(16(12)24)9-4-6-10(7-5-9)22(26)27/h1-8H,(H,20,23,25)/b12-8+.
What are the key properties of (5E)-5-[(2,6-dichlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(2,6-dichlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 406.18 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2,6-dichlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126223846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).