5-[(4-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

C14H11N3O6 — CID 6845385

IUPAC5-[(4-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)C(=Cc2ccc(O)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C14H11N3O6/c1-2-5-16-13(20)9(12(19)15-14(16)21)6-8-3-4-11(18)10(7-8)17(22)23/h2-4,6-7,18H,1,5H2,(H,15,19,21)
InChIKeyIZVKFOMEOFXAJV-UHFFFAOYSA-N
MW317.26 g/mol
LogP0.95
Rot. Bonds4

About 5-[(4-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

5-[(4-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 6845385) has the molecular formula C14H11N3O6 and a molecular weight of 317.26 g/mol. Its IUPAC name is 5-[(4-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(4-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID6845385
Molecular FormulaC14H11N3O6
Molecular Weight317.26 g/mol
Exact Mass317.06
IUPAC Name5-[(4-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)C(=Cc2ccc(O)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C14H11N3O6/c1-2-5-16-13(20)9(12(19)15-14(16)21)6-8-3-4-11(18)10(7-8)17(22)23/h2-4,6-7,18H,1,5H2,(H,15,19,21)
InChIKeyIZVKFOMEOFXAJV-UHFFFAOYSA-N
XLogP0.95
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 50.95
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': 'isolated_alkene', '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'}

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Related Compounds

(5E)-5-[(4-methyl-3-nitrophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124674625
(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6514806
(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6041621
5-[(2-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90998311
4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-nitrophenolate
CID 2254411
(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]imidazolidine-2,4-dione
CID 6858430
(5Z)-5-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 50871744
5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 2865683
(5E)-1-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2247759
(5E)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 126215651
(3Z)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylidenehydrazinylidene]-1-prop-2-enylindol-2-one
CID 135577356
1-butyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6809515

Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(4-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 6845385) is 5-[(4-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(4-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(4-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCN1C(=O)NC(=O)C(=Cc2ccc(O)c([N+](=O)[O-])c2)C1=O.
What is the InChIKey of 5-[(4-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is IZVKFOMEOFXAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O6/c1-2-5-16-13(20)9(12(19)15-14(16)21)6-8-3-4-11(18)10(7-8)17(22)23/h2-4,6-7,18H,1,5H2,(H,15,19,21).
What are the key properties of 5-[(4-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
5-[(4-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 317.26 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6845385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).