2,2-difluoro-N-(5-fluoro-2-pyridinyl)-6-nitro-1,3-benzodioxole-5-carboxamide

C13H6F3N3O5 — CID 178008845

IUPAC2,2-difluoro-N-(5-fluoro-2-pyridinyl)-6-nitro-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(F)cn1)c1cc2c(cc1[N+](=O)[O-])OC(F)(F)O2
InChIInChI=1S/C13H6F3N3O5/c14-6-1-2-11(17-5-6)18-12(20)7-3-9-10(4-8(7)19(21)22)24-13(15,16)23-9/h1-5H,(H,17,18,20)
InChIKeyROFOUWWGPJKBFK-UHFFFAOYSA-N
MW341.20 g/mol
LogP2.70
Rot. Bonds3

About 2,2-difluoro-N-(5-fluoro-2-pyridinyl)-6-nitro-1,3-benzodioxole-5-carboxamide

2,2-difluoro-N-(5-fluoro-2-pyridinyl)-6-nitro-1,3-benzodioxole-5-carboxamide (PubChem CID 178008845) has the molecular formula C13H6F3N3O5 and a molecular weight of 341.20 g/mol. Its IUPAC name is 2,2-difluoro-N-(5-fluoro-2-pyridinyl)-6-nitro-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name2,2-difluoro-N-(5-fluoro-2-pyridinyl)-6-nitro-1,3-benzodioxole-5-carboxamide
PubChem CID178008845
Molecular FormulaC13H6F3N3O5
Molecular Weight341.20 g/mol
Exact Mass341.03
IUPAC Name2,2-difluoro-N-(5-fluoro-2-pyridinyl)-6-nitro-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(F)cn1)c1cc2c(cc1[N+](=O)[O-])OC(F)(F)O2
InChIInChI=1S/C13H6F3N3O5/c14-6-1-2-11(17-5-6)18-12(20)7-3-9-10(4-8(7)19(21)22)24-13(15,16)23-9/h1-5H,(H,17,18,20)
InChIKeyROFOUWWGPJKBFK-UHFFFAOYSA-N
XLogP2.70
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,5-difluoro-N-(5-fluoro-2-pyridinyl)-2-nitrobenzamide
CID 63235900
2,2-difluoro-6-nitro-N-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1,3-benzodioxole-5-carboxamide
CID 178008846
N-(5-chloropyrazin-2-yl)-5-fluoro-2-nitrobenzamide
CID 107595834
N-(5-chloropyrazin-2-yl)-4-fluoro-2-nitrobenzamide
CID 107595729
N-(1-cyano-2-methylpropan-2-yl)-2,2-difluoro-6-nitro-1,3-benzodioxole-5-carboxamide
CID 178008811
N-(5-bromo-4-methyl-2-pyridinyl)-4-fluoro-2-nitrobenzamide
CID 115693167
5-fluoro-2-hydroxy-N-(5-nitro-2-pyridinyl)benzamide
CID 71403106
2-chloro-5-fluoro-N-(5-fluoro-2-pyridinyl)pyridine-3-carboxamide
CID 103893264
5-amino-4-fluoro-2-nitro-N-pyridin-2-ylbenzamide
CID 62154161
5-fluoro-N-(5-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 51889946
4-fluoro-N-(6-fluoro-2-pyridinyl)-2-nitrobenzamide
CID 104820949
N-(5-bromo-2-pyridinyl)-5-hydroxy-2-nitrobenzamide
CID 102740957

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-(5-fluoro-2-pyridinyl)-6-nitro-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 2,2-difluoro-N-(5-fluoro-2-pyridinyl)-6-nitro-1,3-benzodioxole-5-carboxamide (CID 178008845) is 2,2-difluoro-N-(5-fluoro-2-pyridinyl)-6-nitro-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 2,2-difluoro-N-(5-fluoro-2-pyridinyl)-6-nitro-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 2,2-difluoro-N-(5-fluoro-2-pyridinyl)-6-nitro-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccc(F)cn1)c1cc2c(cc1[N+](=O)[O-])OC(F)(F)O2.
What is the InChIKey of 2,2-difluoro-N-(5-fluoro-2-pyridinyl)-6-nitro-1,3-benzodioxole-5-carboxamide?
The InChIKey is ROFOUWWGPJKBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3N3O5/c14-6-1-2-11(17-5-6)18-12(20)7-3-9-10(4-8(7)19(21)22)24-13(15,16)23-9/h1-5H,(H,17,18,20).
What are the key properties of 2,2-difluoro-N-(5-fluoro-2-pyridinyl)-6-nitro-1,3-benzodioxole-5-carboxamide?
2,2-difluoro-N-(5-fluoro-2-pyridinyl)-6-nitro-1,3-benzodioxole-5-carboxamide has a molecular weight of 341.20 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-(5-fluoro-2-pyridinyl)-6-nitro-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 178008845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).