3-fluoro-N-(5-hydroxypentyl)-5-nitrobenzamide

C12H15FN2O4 — CID 107318892

IUPAC3-fluoro-N-(5-hydroxypentyl)-5-nitrobenzamide
SMILESO=C(NCCCCCO)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15FN2O4/c13-10-6-9(7-11(8-10)15(18)19)12(17)14-4-2-1-3-5-16/h6-8,16H,1-5H2,(H,14,17)
InChIKeyBPMLONJFKCEQOZ-UHFFFAOYSA-N
MW270.26 g/mol
LogP1.63
Rot. Bonds7

About 3-fluoro-N-(5-hydroxypentyl)-5-nitrobenzamide

3-fluoro-N-(5-hydroxypentyl)-5-nitrobenzamide (PubChem CID 107318892) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 3-fluoro-N-(5-hydroxypentyl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-fluoro-N-(5-hydroxypentyl)-5-nitrobenzamide
PubChem CID107318892
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name3-fluoro-N-(5-hydroxypentyl)-5-nitrobenzamide
SMILESO=C(NCCCCCO)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15FN2O4/c13-10-6-9(7-11(8-10)15(18)19)12(17)14-4-2-1-3-5-16/h6-8,16H,1-5H2,(H,14,17)
InChIKeyBPMLONJFKCEQOZ-UHFFFAOYSA-N
XLogP1.63
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 81448854
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
3-fluoro-N-[3-(methylamino)propyl]-5-nitrobenzamide
CID 81471141
3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide
CID 103919327
3-fluoro-N-(5-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 103862016
3-fluoro-N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrobenzamide
CID 103899509
N-(4-azidobutyl)-3-fluoro-5-nitrobenzamide
CID 106386884
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
3-fluoro-5-nitro-N-(3-sulfamoylpropyl)benzamide
CID 78953205
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
2,5-difluoro-N-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317184

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(5-hydroxypentyl)-5-nitrobenzamide?
The IUPAC name of 3-fluoro-N-(5-hydroxypentyl)-5-nitrobenzamide (CID 107318892) is 3-fluoro-N-(5-hydroxypentyl)-5-nitrobenzamide.
What is the SMILES notation for 3-fluoro-N-(5-hydroxypentyl)-5-nitrobenzamide?
The canonical SMILES for 3-fluoro-N-(5-hydroxypentyl)-5-nitrobenzamide is O=C(NCCCCCO)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-fluoro-N-(5-hydroxypentyl)-5-nitrobenzamide?
The InChIKey is BPMLONJFKCEQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4/c13-10-6-9(7-11(8-10)15(18)19)12(17)14-4-2-1-3-5-16/h6-8,16H,1-5H2,(H,14,17).
What are the key properties of 3-fluoro-N-(5-hydroxypentyl)-5-nitrobenzamide?
3-fluoro-N-(5-hydroxypentyl)-5-nitrobenzamide has a molecular weight of 270.26 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(5-hydroxypentyl)-5-nitrobenzamide is sourced from PubChem (CID 107318892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).