5-fluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide

C13H15FN2O4 — CID 62720855

IUPAC5-fluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide
SMILESO=C(NCC1CCOCC1)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15FN2O4/c14-10-1-2-12(16(18)19)11(7-10)13(17)15-8-9-3-5-20-6-4-9/h1-2,7,9H,3-6,8H2,(H,15,17)
InChIKeyUGWPHWOAYBFSOB-UHFFFAOYSA-N
MW282.27 g/mol
LogP1.89
Rot. Bonds4

About 5-fluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide

5-fluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide (PubChem CID 62720855) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 5-fluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide.

Molecular Properties

Compound Name5-fluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide
PubChem CID62720855
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name5-fluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide
SMILESO=C(NCC1CCOCC1)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15FN2O4/c14-10-1-2-12(16(18)19)11(7-10)13(17)15-8-9-3-5-20-6-4-9/h1-2,7,9H,3-6,8H2,(H,15,17)
InChIKeyUGWPHWOAYBFSOB-UHFFFAOYSA-N
XLogP1.89
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 51.89
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

5-hydroxy-2-nitro-N-(oxan-4-ylmethyl)benzamide
CID 102741836
4,5-difluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide
CID 63084632
2,5-difluoro-3-nitro-N-(oxan-4-ylmethyl)benzamide
CID 107122076
N-(2-cyclobutylethyl)-5-fluoro-2-nitrobenzamide
CID 115687037
5-fluoro-2-nitro-N-(oxolan-3-yl)benzamide
CID 80717470
N-[(4-bromocyclohexyl)methyl]-4-fluoro-2-nitrobenzamide
CID 106134710
N-[(3-chlorocyclopentyl)methyl]-4-fluoro-2-nitrobenzamide
CID 106127301
N-(cyclopentylmethyl)-5-(methylamino)-2-nitrobenzamide
CID 62168648
4-amino-3-nitro-N-(oxan-4-ylmethyl)benzamide
CID 62350667
5-methyl-2-nitro-N-(piperidin-4-ylmethyl)benzamide
CID 65461649
5-fluoro-N-(2-methyloxolan-3-yl)-2-nitrobenzamide
CID 82724927
5-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 115648956

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide?
The IUPAC name of 5-fluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide (CID 62720855) is 5-fluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide.
What is the SMILES notation for 5-fluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide?
The canonical SMILES for 5-fluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide is O=C(NCC1CCOCC1)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 5-fluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide?
The InChIKey is UGWPHWOAYBFSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c14-10-1-2-12(16(18)19)11(7-10)13(17)15-8-9-3-5-20-6-4-9/h1-2,7,9H,3-6,8H2,(H,15,17).
What are the key properties of 5-fluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide?
5-fluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide has a molecular weight of 282.27 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide is sourced from PubChem (CID 62720855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).