3-fluoro-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide

C13H13FN2O4 — CID 80611768

IUPAC3-fluoro-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
SMILESO=C(NC1CC2CCC1O2)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H13FN2O4/c14-9-5-7(1-3-11(9)16(18)19)13(17)15-10-6-8-2-4-12(10)20-8/h1,3,5,8,10,12H,2,4,6H2,(H,15,17)
InChIKeyIKYAQDGHEPVQAO-UHFFFAOYSA-N
MW280.25 g/mol
LogP1.78
Rot. Bonds3

About 3-fluoro-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide

3-fluoro-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide (PubChem CID 80611768) has the molecular formula C13H13FN2O4 and a molecular weight of 280.25 g/mol. Its IUPAC name is 3-fluoro-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide.

Molecular Properties

Compound Name3-fluoro-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
PubChem CID80611768
Molecular FormulaC13H13FN2O4
Molecular Weight280.25 g/mol
Exact Mass280.09
IUPAC Name3-fluoro-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
SMILESO=C(NC1CC2CCC1O2)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H13FN2O4/c14-9-5-7(1-3-11(9)16(18)19)13(17)15-10-6-8-2-4-12(10)20-8/h1,3,5,8,10,12H,2,4,6H2,(H,15,17)
InChIKeyIKYAQDGHEPVQAO-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 ≤ 500280.25
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

3-hydroxy-4-nitro-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide
CID 99833611
3-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 113256587
N-(2-cyclopropyloxolan-3-yl)-3-fluoro-4-nitrobenzamide
CID 103864653
3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-nitrobenzamide
CID 104957120
3,4-dihydroxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 113358348
2-[(3-fluoro-4-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 64813719
2-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80609434
3-hydroxy-4-iodo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 113434890
4-amino-3-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80719465
N-(2,3-difluoro-6-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80721354
N-(2,2-dimethylcyclohexyl)-3-fluoro-4-nitrobenzamide
CID 79869888
3,5-diamino-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80716270

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
The IUPAC name of 3-fluoro-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide (CID 80611768) is 3-fluoro-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide.
What is the SMILES notation for 3-fluoro-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
The canonical SMILES for 3-fluoro-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide is O=C(NC1CC2CCC1O2)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 3-fluoro-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
The InChIKey is IKYAQDGHEPVQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4/c14-9-5-7(1-3-11(9)16(18)19)13(17)15-10-6-8-2-4-12(10)20-8/h1,3,5,8,10,12H,2,4,6H2,(H,15,17).
What are the key properties of 3-fluoro-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
3-fluoro-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide has a molecular weight of 280.25 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 3-fluoro-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide is sourced from PubChem (CID 80611768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).