2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetamide

C9H5F2NO4 — CID 116998331

IUPAC2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetamide
SMILESNC(=O)C(=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C9H5F2NO4/c10-9(11)15-5-2-1-4(3-6(5)16-9)7(13)8(12)14/h1-3H,(H2,12,14)
InChIKeyWVPZGQKNSKGDPB-UHFFFAOYSA-N
MW229.14 g/mol
LogP0.68
Rot. Bonds2

About 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetamide

2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetamide (PubChem CID 116998331) has the molecular formula C9H5F2NO4 and a molecular weight of 229.14 g/mol. Its IUPAC name is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetamide
PubChem CID116998331
Molecular FormulaC9H5F2NO4
Molecular Weight229.14 g/mol
Exact Mass229.02
IUPAC Name2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetamide
SMILESNC(=O)C(=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C9H5F2NO4/c10-9(11)15-5-2-1-4(3-6(5)16-9)7(13)8(12)14/h1-3H,(H2,12,14)
InChIKeyWVPZGQKNSKGDPB-UHFFFAOYSA-N
XLogP0.68
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.14
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117331845
2-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropan-1-one
CID 116998271
4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoic acid
CID 116998299
(3-aminocyclobutyl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone
CID 116998293
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-oxopropanenitrile
CID 116998310
2-(aminomethyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butan-1-one
CID 116998327
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170862154
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]acetamide
CID 28577635
1-(3-bromo-4-fluorophenyl)-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethane-1,2-dione
CID 87727954
2,2-difluoro-1,3-benzodioxol-5-ol
CID 67356342
5-(2,2-difluoro-1,3-benzodioxole-5-carbonyl)-2,2-dimethyl-1,3-dioxane-4,6-dione;methane
CID 158592290
N'-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanimidamide
CID 63173293

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetamide?
The IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetamide (CID 116998331) is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetamide.
What is the SMILES notation for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetamide?
The canonical SMILES for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetamide is NC(=O)C(=O)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetamide?
The InChIKey is WVPZGQKNSKGDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2NO4/c10-9(11)15-5-2-1-4(3-6(5)16-9)7(13)8(12)14/h1-3H,(H2,12,14).
What are the key properties of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetamide?
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetamide has a molecular weight of 229.14 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetamide is sourced from PubChem (CID 116998331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).