2-(1,3-benzodioxol-5-ylamino)-1,3-dioxane-4,6-dione

C11H9NO6 — CID 123957600

IUPAC2-(1,3-benzodioxol-5-ylamino)-1,3-dioxane-4,6-dione
SMILESO=C1CC(=O)OC(Nc2ccc3c(c2)OCO3)O1
InChIInChI=1S/C11H9NO6/c13-9-4-10(14)18-11(17-9)12-6-1-2-7-8(3-6)16-5-15-7/h1-3,11-12H,4-5H2
InChIKeyQVSPZIOJHCMNFY-UHFFFAOYSA-N
MW251.19 g/mol
LogP0.60
Rot. Bonds2

About 2-(1,3-benzodioxol-5-ylamino)-1,3-dioxane-4,6-dione

2-(1,3-benzodioxol-5-ylamino)-1,3-dioxane-4,6-dione (PubChem CID 123957600) has the molecular formula C11H9NO6 and a molecular weight of 251.19 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-1,3-dioxane-4,6-dione
PubChem CID123957600
Molecular FormulaC11H9NO6
Molecular Weight251.19 g/mol
Exact Mass251.04
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-1,3-dioxane-4,6-dione
SMILESO=C1CC(=O)OC(Nc2ccc3c(c2)OCO3)O1
InChIInChI=1S/C11H9NO6/c13-9-4-10(14)18-11(17-9)12-6-1-2-7-8(3-6)16-5-15-7/h1-3,11-12H,4-5H2
InChIKeyQVSPZIOJHCMNFY-UHFFFAOYSA-N
XLogP0.60
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine
CID 43179271
trans-(1S,2S)-2-(1,3-benzodioxol-5-ylamino)cyclohexan-1-ol
CID 102730964
(3R)-3-(1,3-benzodioxol-5-ylamino)-1-cyclohexylpyrrolidine-2,5-dione
CID 7456103
1-(1,3-benzodioxol-5-yl)-3-(2-oxo-1,3-dihydroinden-5-yl)urea
CID 164948255
2-(1,3-benzodioxol-5-ylamino)cyclopentane-1-carbonitrile
CID 62741289
N-(1,3-benzodioxol-5-yl)-1-ethylazepan-4-amine
CID 65072696
(3R)-3-(1,3-benzodioxol-5-ylamino)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
CID 98289728
N-(8-tricyclo[5.2.1.02,6]decanyl)-1,3-benzodioxol-5-amine
CID 43503205
N-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodioxol-5-amine
CID 115418161
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
N-(1,3-benzodioxol-5-yl)-3,5-difluorobenzenesulfonamide
CID 26951283
N-(1,3-benzodioxol-5-yl)-2-hydrazinyl-2-oxoacetamide
CID 4774594

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-1,3-dioxane-4,6-dione?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-1,3-dioxane-4,6-dione (CID 123957600) is 2-(1,3-benzodioxol-5-ylamino)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-1,3-dioxane-4,6-dione is O=C1CC(=O)OC(Nc2ccc3c(c2)OCO3)O1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-1,3-dioxane-4,6-dione?
The InChIKey is QVSPZIOJHCMNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO6/c13-9-4-10(14)18-11(17-9)12-6-1-2-7-8(3-6)16-5-15-7/h1-3,11-12H,4-5H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-1,3-dioxane-4,6-dione?
2-(1,3-benzodioxol-5-ylamino)-1,3-dioxane-4,6-dione has a molecular weight of 251.19 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 123957600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).