2,2-difluoro-6-nitro-1,3-benzodioxole-4-carboxylic acid

C8H3F2NO6 — CID 68502398

IUPAC2,2-difluoro-6-nitro-1,3-benzodioxole-4-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc2c1OC(F)(F)O2
InChIInChI=1S/C8H3F2NO6/c9-8(10)16-5-2-3(11(14)15)1-4(7(12)13)6(5)17-8/h1-2H,(H,12,13)
InChIKeyIXELOWFFPMBFFH-UHFFFAOYSA-N
MW247.11 g/mol
LogP1.61
Rot. Bonds2

About 2,2-difluoro-6-nitro-1,3-benzodioxole-4-carboxylic acid

2,2-difluoro-6-nitro-1,3-benzodioxole-4-carboxylic acid (PubChem CID 68502398) has the molecular formula C8H3F2NO6 and a molecular weight of 247.11 g/mol. Its IUPAC name is 2,2-difluoro-6-nitro-1,3-benzodioxole-4-carboxylic acid.

Molecular Properties

Compound Name2,2-difluoro-6-nitro-1,3-benzodioxole-4-carboxylic acid
PubChem CID68502398
Molecular FormulaC8H3F2NO6
Molecular Weight247.11 g/mol
Exact Mass246.99
IUPAC Name2,2-difluoro-6-nitro-1,3-benzodioxole-4-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc2c1OC(F)(F)O2
InChIInChI=1S/C8H3F2NO6/c9-8(10)16-5-2-3(11(14)15)1-4(7(12)13)6(5)17-8/h1-2H,(H,12,13)
InChIKeyIXELOWFFPMBFFH-UHFFFAOYSA-N
XLogP1.61
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.11
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,2-difluoro-6-nitro-1,3-benzodioxole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
CID 22636708
2,2-dimethyl-5-nitro-3H-1-benzofuran-7-carboxylic acid
CID 86166269
2,2-difluoro-5-nitro-1,3-benzodioxole-4-carboxylic acid
CID 59549440
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
2-fluoro-3-methyl-5-nitrobenzoic acid
CID 80701808
6-nitro-4-oxo-2,3-dihydrochromene-8-carboxylic acid
CID 171252094
2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid
CID 154119897
2-bromo-3,5-dinitrobenzoic acid;ethane
CID 143639800
bis(4-nitrophthalic acid);zirconium
CID 5176883
3-methyl-5-nitrophthalic acid
CID 18429286
2-hydroxy-3-methyl-5-nitrobenzoic acid
CID 12571275
3-(bromomethyl)-2-chloro-5-nitrobenzoic acid
CID 171021188

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-6-nitro-1,3-benzodioxole-4-carboxylic acid?
The IUPAC name of 2,2-difluoro-6-nitro-1,3-benzodioxole-4-carboxylic acid (CID 68502398) is 2,2-difluoro-6-nitro-1,3-benzodioxole-4-carboxylic acid.
What is the SMILES notation for 2,2-difluoro-6-nitro-1,3-benzodioxole-4-carboxylic acid?
The canonical SMILES for 2,2-difluoro-6-nitro-1,3-benzodioxole-4-carboxylic acid is O=C(O)c1cc([N+](=O)[O-])cc2c1OC(F)(F)O2.
What is the InChIKey of 2,2-difluoro-6-nitro-1,3-benzodioxole-4-carboxylic acid?
The InChIKey is IXELOWFFPMBFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F2NO6/c9-8(10)16-5-2-3(11(14)15)1-4(7(12)13)6(5)17-8/h1-2H,(H,12,13).
What are the key properties of 2,2-difluoro-6-nitro-1,3-benzodioxole-4-carboxylic acid?
2,2-difluoro-6-nitro-1,3-benzodioxole-4-carboxylic acid has a molecular weight of 247.11 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-6-nitro-1,3-benzodioxole-4-carboxylic acid is sourced from PubChem (CID 68502398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).