2,6-difluoro-3-nitro-N-(oxan-3-yl)benzamide

C12H12F2N2O4 — CID 103740066

IUPAC2,6-difluoro-3-nitro-N-(oxan-3-yl)benzamide
SMILESO=C(NC1CCCOC1)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H12F2N2O4/c13-8-3-4-9(16(18)19)11(14)10(8)12(17)15-7-2-1-5-20-6-7/h3-4,7H,1-2,5-6H2,(H,15,17)
InChIKeyALWYFQNLEUGDOC-UHFFFAOYSA-N
MW286.23 g/mol
LogP1.78
Rot. Bonds3

About 2,6-difluoro-3-nitro-N-(oxan-3-yl)benzamide

2,6-difluoro-3-nitro-N-(oxan-3-yl)benzamide (PubChem CID 103740066) has the molecular formula C12H12F2N2O4 and a molecular weight of 286.23 g/mol. Its IUPAC name is 2,6-difluoro-3-nitro-N-(oxan-3-yl)benzamide.

Molecular Properties

Compound Name2,6-difluoro-3-nitro-N-(oxan-3-yl)benzamide
PubChem CID103740066
Molecular FormulaC12H12F2N2O4
Molecular Weight286.23 g/mol
Exact Mass286.08
IUPAC Name2,6-difluoro-3-nitro-N-(oxan-3-yl)benzamide
SMILESO=C(NC1CCCOC1)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H12F2N2O4/c13-8-3-4-9(16(18)19)11(14)10(8)12(17)15-7-2-1-5-20-6-7/h3-4,7H,1-2,5-6H2,(H,15,17)
InChIKeyALWYFQNLEUGDOC-UHFFFAOYSA-N
XLogP1.78
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2,6-difluoro-3-nitro-N-(oxolan-3-yl)benzamide
CID 113322130
3-amino-2,6-difluoro-N-(oxan-3-yl)benzamide
CID 79773740
N-(3-aminocyclobutyl)-2,6-difluoro-3-nitrobenzamide
CID 79773263
2,6-difluoro-3-nitro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 79773554
5-hydroxy-2-nitro-N-(oxan-3-yl)benzamide
CID 102741811
2-amino-N-cyclopentyl-6-fluoro-3-nitrobenzamide
CID 107122863
N-(2-aminocyclopentyl)-2,6-difluoro-3-nitrobenzamide
CID 79773409
N-(2-bromocyclopentyl)-2,6-difluoro-3-nitrobenzamide
CID 80661523
N-(2-aminocyclohexyl)-2,6-difluoro-3-nitrobenzamide
CID 79758988
2,6-difluoro-N-(2-methylpiperidin-4-yl)-3-nitrobenzamide
CID 106995174
5-fluoro-2-nitro-N-(oxolan-3-yl)benzamide
CID 80717470
2-bromo-6-fluoro-N-[(3S)-oxan-3-yl]benzamide
CID 97221363

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-nitro-N-(oxan-3-yl)benzamide?
The IUPAC name of 2,6-difluoro-3-nitro-N-(oxan-3-yl)benzamide (CID 103740066) is 2,6-difluoro-3-nitro-N-(oxan-3-yl)benzamide.
What is the SMILES notation for 2,6-difluoro-3-nitro-N-(oxan-3-yl)benzamide?
The canonical SMILES for 2,6-difluoro-3-nitro-N-(oxan-3-yl)benzamide is O=C(NC1CCCOC1)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of 2,6-difluoro-3-nitro-N-(oxan-3-yl)benzamide?
The InChIKey is ALWYFQNLEUGDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O4/c13-8-3-4-9(16(18)19)11(14)10(8)12(17)15-7-2-1-5-20-6-7/h3-4,7H,1-2,5-6H2,(H,15,17).
What are the key properties of 2,6-difluoro-3-nitro-N-(oxan-3-yl)benzamide?
2,6-difluoro-3-nitro-N-(oxan-3-yl)benzamide has a molecular weight of 286.23 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-nitro-N-(oxan-3-yl)benzamide is sourced from PubChem (CID 103740066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).