2-[(4-nitrophenyl)methyl]-1,3-dioxane-4,6-dione

C11H9NO6 — CID 158661282

IUPAC2-[(4-nitrophenyl)methyl]-1,3-dioxane-4,6-dione
SMILESO=C1CC(=O)OC(Cc2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C11H9NO6/c13-9-6-10(14)18-11(17-9)5-7-1-3-8(4-2-7)12(15)16/h1-4,11H,5-6H2
InChIKeyICUFLLOOUVOXTH-UHFFFAOYSA-N
MW251.19 g/mol
LogP0.95
Rot. Bonds3

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

2-[(4-nitrophenyl)methyl]-1,3-dioxane-4,6-dione (PubChem CID 158661282) has the molecular formula C11H9NO6 and a molecular weight of 251.19 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methyl]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methyl]-1,3-dioxane-4,6-dione
PubChem CID158661282
Molecular FormulaC11H9NO6
Molecular Weight251.19 g/mol
Exact Mass251.04
IUPAC Name2-[(4-nitrophenyl)methyl]-1,3-dioxane-4,6-dione
SMILESO=C1CC(=O)OC(Cc2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C11H9NO6/c13-9-6-10(14)18-11(17-9)5-7-1-3-8(4-2-7)12(15)16/h1-4,11H,5-6H2
InChIKeyICUFLLOOUVOXTH-UHFFFAOYSA-N
XLogP0.95
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

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CID 71473848
4-[(4-nitrophenyl)methyl]thiolan-3-one
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1-[(2-bromocyclohexyl)methyl]-4-nitrobenzene
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2-hydroxy-2-[(4-nitrophenyl)methyl]-1,3,2-dioxaphosphinan-2-ium
CID 173274217
1-[(2-chlorocyclohexyl)methyl]-4-nitrobenzene
CID 55207732
2-methyl-6-[(4-nitrophenyl)methyl]morpholine
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CID 12830996

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methyl]-1,3-dioxane-4,6-dione?
The IUPAC name of 2-[(4-nitrophenyl)methyl]-1,3-dioxane-4,6-dione (CID 158661282) is 2-[(4-nitrophenyl)methyl]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-[(4-nitrophenyl)methyl]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-[(4-nitrophenyl)methyl]-1,3-dioxane-4,6-dione is O=C1CC(=O)OC(Cc2ccc([N+](=O)[O-])cc2)O1.
What is the InChIKey of 2-[(4-nitrophenyl)methyl]-1,3-dioxane-4,6-dione?
The InChIKey is ICUFLLOOUVOXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO6/c13-9-6-10(14)18-11(17-9)5-7-1-3-8(4-2-7)12(15)16/h1-4,11H,5-6H2.
What are the key properties of 2-[(4-nitrophenyl)methyl]-1,3-dioxane-4,6-dione?
2-[(4-nitrophenyl)methyl]-1,3-dioxane-4,6-dione has a molecular weight of 251.19 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methyl]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 158661282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).