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

C10H11FN2O4 — CID 81448854

IUPAC3-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
SMILESO=C(NCCCO)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H11FN2O4/c11-8-4-7(5-9(6-8)13(16)17)10(15)12-2-1-3-14/h4-6,14H,1-3H2,(H,12,15)
InChIKeyIIARAKLMOCCOQV-UHFFFAOYSA-N
MW242.21 g/mol
LogP0.85
Rot. Bonds5

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

3-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide (PubChem CID 81448854) has the molecular formula C10H11FN2O4 and a molecular weight of 242.21 g/mol. Its IUPAC name is 3-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
PubChem CID81448854
Molecular FormulaC10H11FN2O4
Molecular Weight242.21 g/mol
Exact Mass242.07
IUPAC Name3-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
SMILESO=C(NCCCO)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H11FN2O4/c11-8-4-7(5-9(6-8)13(16)17)10(15)12-2-1-3-14/h4-6,14H,1-3H2,(H,12,15)
InChIKeyIIARAKLMOCCOQV-UHFFFAOYSA-N
XLogP0.85
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.21
LogP ≤ 50.85
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-(5-hydroxypentyl)-5-nitrobenzamide
CID 107318892
3-fluoro-N-[3-(methylamino)propyl]-5-nitrobenzamide
CID 81471141
3-fluoro-N-(5-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 103862016
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
3-fluoro-5-nitro-N-(3-sulfamoylpropyl)benzamide
CID 78953205
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
N-(4-azidobutyl)-3-fluoro-5-nitrobenzamide
CID 106386884
3-fluoro-N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrobenzamide
CID 103899509
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
4-[(3-fluoro-5-nitrobenzoyl)amino]-2-hydroxybutanoic acid
CID 107831940
3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide
CID 103919327
2-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 43808767

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide?
The IUPAC name of 3-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide (CID 81448854) is 3-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide.
What is the SMILES notation for 3-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide?
The canonical SMILES for 3-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide is O=C(NCCCO)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide?
The InChIKey is IIARAKLMOCCOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O4/c11-8-4-7(5-9(6-8)13(16)17)10(15)12-2-1-3-14/h4-6,14H,1-3H2,(H,12,15).
What are the key properties of 3-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide?
3-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide has a molecular weight of 242.21 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide is sourced from PubChem (CID 81448854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).