5-[(2,4-dihydroxy-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C13H11NO8 — CID 168599567

IUPAC5-[(2,4-dihydroxy-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cc([N+](=O)[O-])c(O)cc2O)C(=O)O1
InChIInChI=1S/C13H11NO8/c1-13(2)21-11(17)7(12(18)22-13)3-6-4-8(14(19)20)10(16)5-9(6)15/h3-5,15-16H,1-2H3
InChIKeyBMEGTPMLTRDQKF-UHFFFAOYSA-N
MW309.23 g/mol
LogP1.23
Rot. Bonds2

About 5-[(2,4-dihydroxy-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(2,4-dihydroxy-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168599567) has the molecular formula C13H11NO8 and a molecular weight of 309.23 g/mol. Its IUPAC name is 5-[(2,4-dihydroxy-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(2,4-dihydroxy-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168599567
Molecular FormulaC13H11NO8
Molecular Weight309.23 g/mol
Exact Mass309.05
IUPAC Name5-[(2,4-dihydroxy-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cc([N+](=O)[O-])c(O)cc2O)C(=O)O1
InChIInChI=1S/C13H11NO8/c1-13(2)21-11(17)7(12(18)22-13)3-6-4-8(14(19)20)10(16)5-9(6)15/h3-5,15-16H,1-2H3
InChIKeyBMEGTPMLTRDQKF-UHFFFAOYSA-N
XLogP1.23
TPSA136.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598487
2-tert-butyl-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione
CID 4658550
5-[(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597756
5-[(4-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599536
5-[(2,3-dichloro-6-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599588
[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-hydroxyphenyl]boronic acid
CID 168598473
2-butyl-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione
CID 21215029
2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-hydroxymethyl]-4,5-dinitrobenzoic acid
CID 59761965
4-hydroxy-2,5-dinitrobenzaldehyde
CID 118176049
3-[(4-hydroxy-3-nitrophenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 1490808
5-[(2-hydroxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599031
4-hydroxy-2-methyl-5-nitrobenzaldehyde
CID 86664213

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dihydroxy-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(2,4-dihydroxy-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168599567) is 5-[(2,4-dihydroxy-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(2,4-dihydroxy-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(2,4-dihydroxy-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2cc([N+](=O)[O-])c(O)cc2O)C(=O)O1.
What is the InChIKey of 5-[(2,4-dihydroxy-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is BMEGTPMLTRDQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO8/c1-13(2)21-11(17)7(12(18)22-13)3-6-4-8(14(19)20)10(16)5-9(6)15/h3-5,15-16H,1-2H3.
What are the key properties of 5-[(2,4-dihydroxy-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(2,4-dihydroxy-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 309.23 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dihydroxy-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168599567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).