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

C10H7NO6 — CID 166773370

IUPAC2-(2-nitrophenyl)-1,3-dioxane-4,6-dione
SMILESO=C1CC(=O)OC(c2ccccc2[N+](=O)[O-])O1
InChIInChI=1S/C10H7NO6/c12-8-5-9(13)17-10(16-8)6-3-1-2-4-7(6)11(14)15/h1-4,10H,5H2
InChIKeyLAUNTDMELPPAFD-UHFFFAOYSA-N
MW237.17 g/mol
LogP1.08
Rot. Bonds2

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

2-(2-nitrophenyl)-1,3-dioxane-4,6-dione (PubChem CID 166773370) has the molecular formula C10H7NO6 and a molecular weight of 237.17 g/mol. Its IUPAC name is 2-(2-nitrophenyl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-(2-nitrophenyl)-1,3-dioxane-4,6-dione
PubChem CID166773370
Molecular FormulaC10H7NO6
Molecular Weight237.17 g/mol
Exact Mass237.03
IUPAC Name2-(2-nitrophenyl)-1,3-dioxane-4,6-dione
SMILESO=C1CC(=O)OC(c2ccccc2[N+](=O)[O-])O1
InChIInChI=1S/C10H7NO6/c12-8-5-9(13)17-10(16-8)6-3-1-2-4-7(6)11(14)15/h1-4,10H,5H2
InChIKeyLAUNTDMELPPAFD-UHFFFAOYSA-N
XLogP1.08
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.17
LogP ≤ 51.08
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

5-(2-nitrophenyl)-1,3-oxazolidine-2,4-dione;hydrochloride
CID 162329662
N-(2-chloroethyl)-2-(2-nitrophenyl)-1,3-dioxolan-4-imine
CID 90874492
(4S)-4-(2-nitrophenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 171183708
9-methyl-7-(2-nitrophenyl)oxonane-2,6-dione
CID 177432190
4-fluoro-2-(2-nitrophenyl)oxane
CID 153397321
5,7-dimethyl-2-(2-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 829298
(4R)-4-(2-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184830
(1S,2S,4R)-2-(2-nitrophenyl)bicyclo[2.2.1]heptan-7-one
CID 10513686
2-(2-nitrophenyl)cyclohexan-1-ol
CID 82242231
(5R,7R,9S)-7,9-bis(2-nitrophenyl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one
CID 102347578
(5S,7S,9R)-7,9-bis(2-nitrophenyl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one
CID 102347577
6-(2-nitrophenyl)-1,3-diazinane-2,4-dione
CID 3883733

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2-(2-nitrophenyl)-1,3-dioxane-4,6-dione (CID 166773370) is 2-(2-nitrophenyl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-(2-nitrophenyl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-(2-nitrophenyl)-1,3-dioxane-4,6-dione is O=C1CC(=O)OC(c2ccccc2[N+](=O)[O-])O1.
What is the InChIKey of 2-(2-nitrophenyl)-1,3-dioxane-4,6-dione?
The InChIKey is LAUNTDMELPPAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO6/c12-8-5-9(13)17-10(16-8)6-3-1-2-4-7(6)11(14)15/h1-4,10H,5H2.
What are the key properties of 2-(2-nitrophenyl)-1,3-dioxane-4,6-dione?
2-(2-nitrophenyl)-1,3-dioxane-4,6-dione has a molecular weight of 237.17 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 166773370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).