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

C16H17NO7 — CID 4658550

IUPAC2-tert-butyl-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione
SMILESCC(C)(C)C1(C)OC(=O)C(=Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)O1
InChIInChI=1S/C16H17NO7/c1-15(2,3)16(4)23-13(19)10(14(20)24-16)7-9-5-6-12(18)11(8-9)17(21)22/h5-8,18H,1-4H3/b10-7-
InChIKeyCAKGZLAQIDJNAV-YFHOEESVSA-N
MW335.31 g/mol
LogP2.55
Rot. Bonds2

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

2-tert-butyl-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione (PubChem CID 4658550) has the molecular formula C16H17NO7 and a molecular weight of 335.31 g/mol. Its IUPAC name is 2-tert-butyl-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-tert-butyl-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione
PubChem CID4658550
Molecular FormulaC16H17NO7
Molecular Weight335.31 g/mol
Exact Mass335.10
IUPAC Name2-tert-butyl-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione
SMILESCC(C)(C)C1(C)OC(=O)C(=Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)O1
InChIInChI=1S/C16H17NO7/c1-15(2,3)16(4)23-13(19)10(14(20)24-16)7-9-5-6-12(18)11(8-9)17(21)22/h5-8,18H,1-4H3/b10-7-
InChIKeyCAKGZLAQIDJNAV-YFHOEESVSA-N
XLogP2.55
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 52.55
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

3-[(4-hydroxy-3-nitrophenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 1490808
(4Z)-4-[(4-hydroxy-3-nitrophenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 135705246
5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600320
5-[(2,4-dihydroxy-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599567
(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]imidazolidine-2,4-dione
CID 6858430
4-hydroxy-3-nitrobenzaldehyde
CID 18169
4-hydroxy-3-nitrobenzaldehyde;iodomethane
CID 174399047
2-nitro-4-[(E)-prop-1-enyl]phenol
CID 163947820
5-[(3-chloro-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600374
5-[(4-benzylsulfanyl-3-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598842
5-[(4-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 6845385
(2E,6S)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-6-methylcyclohexan-1-one
CID 9028778

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione?
The IUPAC name of 2-tert-butyl-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione (CID 4658550) is 2-tert-butyl-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-tert-butyl-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-tert-butyl-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione is CC(C)(C)C1(C)OC(=O)C(=Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)O1.
What is the InChIKey of 2-tert-butyl-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione?
The InChIKey is CAKGZLAQIDJNAV-YFHOEESVSA-N. The full InChI is InChI=1S/C16H17NO7/c1-15(2,3)16(4)23-13(19)10(14(20)24-16)7-9-5-6-12(18)11(8-9)17(21)22/h5-8,18H,1-4H3/b10-7-.
What are the key properties of 2-tert-butyl-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione?
2-tert-butyl-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione has a molecular weight of 335.31 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 4658550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).