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

C17H9Cl2N3O6 — CID 126051243

IUPAC(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C17H9Cl2N3O6/c18-9-4-8(14(23)13(19)6-9)5-12-15(24)20-17(26)21(16(12)25)10-2-1-3-11(7-10)22(27)28/h1-7,23H,(H,20,24,26)/b12-5+
InChIKeyDLKJCZRJQAHVOA-LFYBBSHMSA-N
MW422.18 g/mol
LogP3.27
Rot. Bonds3

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

(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126051243) has the molecular formula C17H9Cl2N3O6 and a molecular weight of 422.18 g/mol. Its IUPAC name is (5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID126051243
Molecular FormulaC17H9Cl2N3O6
Molecular Weight422.18 g/mol
Exact Mass420.99
IUPAC Name(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C17H9Cl2N3O6/c18-9-4-8(14(23)13(19)6-9)5-12-15(24)20-17(26)21(16(12)25)10-2-1-3-11(7-10)22(27)28/h1-7,23H,(H,20,24,26)/b12-5+
InChIKeyDLKJCZRJQAHVOA-LFYBBSHMSA-N
XLogP3.27
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.18
LogP ≤ 53.27
H-Bond Donors ≤ 52
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

5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 6809616
(5E)-5-[[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 126056386
(5E)-1-(3-chlorophenyl)-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126220796
(5Z)-1-(3-bromophenyl)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5345892
(5E)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 126052663
(5Z)-1-(3-chlorophenyl)-5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 66522422
2-[2-chloro-6-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126230008
(5E)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 2299110
2-methoxy-5-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoate
CID 2179362
(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126065549
2-[2-chloro-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126230435
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 1340473

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione (CID 126051243) is (5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of (5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is DLKJCZRJQAHVOA-LFYBBSHMSA-N. The full InChI is InChI=1S/C17H9Cl2N3O6/c18-9-4-8(14(23)13(19)6-9)5-12-15(24)20-17(26)21(16(12)25)10-2-1-3-11(7-10)22(27)28/h1-7,23H,(H,20,24,26)/b12-5+.
What are the key properties of (5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 422.18 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126051243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).