2-butyl-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione

C16H17NO7 — CID 21215029

IUPAC2-butyl-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione
SMILESCCCCC1(C)OC(=O)C(=Cc2cc([N+](=O)[O-])ccc2O)C(=O)O1
InChIInChI=1S/C16H17NO7/c1-3-4-7-16(2)23-14(19)12(15(20)24-16)9-10-8-11(17(21)22)5-6-13(10)18/h5-6,8-9,18H,3-4,7H2,1-2H3/b12-9-
InChIKeyGFKWQVKRANDWAM-XFXZXTDPSA-N
MW335.31 g/mol
LogP2.69
Rot. Bonds5

About 2-butyl-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione

2-butyl-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione (PubChem CID 21215029) has the molecular formula C16H17NO7 and a molecular weight of 335.31 g/mol. Its IUPAC name is 2-butyl-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-butyl-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione
PubChem CID21215029
Molecular FormulaC16H17NO7
Molecular Weight335.31 g/mol
Exact Mass335.10
IUPAC Name2-butyl-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione
SMILESCCCCC1(C)OC(=O)C(=Cc2cc([N+](=O)[O-])ccc2O)C(=O)O1
InChIInChI=1S/C16H17NO7/c1-3-4-7-16(2)23-14(19)12(15(20)24-16)9-10-8-11(17(21)22)5-6-13(10)18/h5-6,8-9,18H,3-4,7H2,1-2H3/b12-9-
InChIKeyGFKWQVKRANDWAM-XFXZXTDPSA-N
XLogP2.69
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-(heptyliminomethyl)-4-nitrophenol
CID 4512182
4-nitro-2-(octadecyliminomethyl)phenol
CID 4097275
5-[(2,4-dihydroxy-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599567
(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6871953
(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5334028
3-[(2-hydroxy-5-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 3777776
5-[(2-benzylsulfanyl-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598802
2-[3-(methylamino)prop-1-enyl]-4-nitrophenol
CID 169474036
2-(3-bromoprop-1-enyl)-4-nitrophenol
CID 169475913
(Z)-4-(2-hydroxy-5-nitrophenyl)but-3-en-2-one
CID 92531331
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol
CID 177498703
4-(dimethylamino)-2-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]propyliminomethyl]phenol
CID 139138755

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione?
The IUPAC name of 2-butyl-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione (CID 21215029) is 2-butyl-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-butyl-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-butyl-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione is CCCCC1(C)OC(=O)C(=Cc2cc([N+](=O)[O-])ccc2O)C(=O)O1.
What is the InChIKey of 2-butyl-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione?
The InChIKey is GFKWQVKRANDWAM-XFXZXTDPSA-N. The full InChI is InChI=1S/C16H17NO7/c1-3-4-7-16(2)23-14(19)12(15(20)24-16)9-10-8-11(17(21)22)5-6-13(10)18/h5-6,8-9,18H,3-4,7H2,1-2H3/b12-9-.
What are the key properties of 2-butyl-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione?
2-butyl-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione has a molecular weight of 335.31 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 21215029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).