(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione

C16H10ClN3O4 — CID 126394073

IUPAC(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccncc2)C(=O)/C1=C/c1ccc(O)c(Cl)c1
InChIInChI=1S/C16H10ClN3O4/c17-12-8-9(1-2-13(12)21)7-11-14(22)19-16(24)20(15(11)23)10-3-5-18-6-4-10/h1-8,21H,(H,19,22,24)/b11-7+
InChIKeyBVCNNAVFQTZJIN-YRNVUSSQSA-N
MW343.73 g/mol
LogP2.11
Rot. Bonds2

About (5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione

(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione (PubChem CID 126394073) has the molecular formula C16H10ClN3O4 and a molecular weight of 343.73 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
PubChem CID126394073
Molecular FormulaC16H10ClN3O4
Molecular Weight343.73 g/mol
Exact Mass343.04
IUPAC Name(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccncc2)C(=O)/C1=C/c1ccc(O)c(Cl)c1
InChIInChI=1S/C16H10ClN3O4/c17-12-8-9(1-2-13(12)21)7-11-14(22)19-16(24)20(15(11)23)10-3-5-18-6-4-10/h1-8,21H,(H,19,22,24)/b11-7+
InChIKeyBVCNNAVFQTZJIN-YRNVUSSQSA-N
XLogP2.11
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.73
LogP ≤ 52.11
H-Bond Donors ≤ 52
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'}

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Related Compounds

5-[(3-chloro-4-hydroxyphenyl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 6614257
(5E)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126052456
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126393979
1-(4-chlorophenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6708495
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5337006
5-[(3,4-dihydroxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione
CID 6614915
(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5349062
(5Z)-5-[(3,4-dichlorophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2248696
(5Z)-1-(4-chlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6935141
1-(3,5-dimethylphenyl)-5-(pyridin-4-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 782506
5-[(3-hydroxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 873245
(4Z)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126409887

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione (CID 126394073) is (5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccncc2)C(=O)/C1=C/c1ccc(O)c(Cl)c1.
What is the InChIKey of (5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
The InChIKey is BVCNNAVFQTZJIN-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H10ClN3O4/c17-12-8-9(1-2-13(12)21)7-11-14(22)19-16(24)20(15(11)23)10-3-5-18-6-4-10/h1-8,21H,(H,19,22,24)/b11-7+.
What are the key properties of (5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 343.73 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126394073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).