N-(4-azidobutyl)-3-fluoro-5-nitrobenzamide

C11H12FN5O3 — CID 106386884

IUPACN-(4-azidobutyl)-3-fluoro-5-nitrobenzamide
SMILES[N-]=[N+]=NCCCCNC(=O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12FN5O3/c12-9-5-8(6-10(7-9)17(19)20)11(18)14-3-1-2-4-15-16-13/h5-7H,1-4H2,(H,14,18)
InChIKeyMGLBZXHNUVIUTE-UHFFFAOYSA-N
MW281.25 g/mol
LogP2.55
Rot. Bonds7

About N-(4-azidobutyl)-3-fluoro-5-nitrobenzamide

N-(4-azidobutyl)-3-fluoro-5-nitrobenzamide (PubChem CID 106386884) has the molecular formula C11H12FN5O3 and a molecular weight of 281.25 g/mol. Its IUPAC name is N-(4-azidobutyl)-3-fluoro-5-nitrobenzamide.

Molecular Properties

Compound NameN-(4-azidobutyl)-3-fluoro-5-nitrobenzamide
PubChem CID106386884
Molecular FormulaC11H12FN5O3
Molecular Weight281.25 g/mol
Exact Mass281.09
IUPAC NameN-(4-azidobutyl)-3-fluoro-5-nitrobenzamide
SMILES[N-]=[N+]=NCCCCNC(=O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12FN5O3/c12-9-5-8(6-10(7-9)17(19)20)11(18)14-3-1-2-4-15-16-13/h5-7H,1-4H2,(H,14,18)
InChIKeyMGLBZXHNUVIUTE-UHFFFAOYSA-N
XLogP2.55
TPSA121.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-azidopropyl)-3-methyl-5-nitrobenzamide
CID 113396321
3-fluoro-N-(5-hydroxypentyl)-5-nitrobenzamide
CID 107318892
N-(4-azidobutyl)-3-fluoro-5-methylbenzamide
CID 106386517
N-(4-azidobutyl)-4-nitrobenzamide
CID 114182192
3-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 81448854
3-fluoro-N-[3-(methylamino)propyl]-5-nitrobenzamide
CID 81471141
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
N-(4-azidobutyl)-3-fluorobenzamide
CID 106386699
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
3-fluoro-5-nitro-N-(3-sulfamoylpropyl)benzamide
CID 78953205
3-fluoro-N-(5-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 103862016
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343

Frequently Asked Questions

What is the IUPAC name of N-(4-azidobutyl)-3-fluoro-5-nitrobenzamide?
The IUPAC name of N-(4-azidobutyl)-3-fluoro-5-nitrobenzamide (CID 106386884) is N-(4-azidobutyl)-3-fluoro-5-nitrobenzamide.
What is the SMILES notation for N-(4-azidobutyl)-3-fluoro-5-nitrobenzamide?
The canonical SMILES for N-(4-azidobutyl)-3-fluoro-5-nitrobenzamide is [N-]=[N+]=NCCCCNC(=O)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(4-azidobutyl)-3-fluoro-5-nitrobenzamide?
The InChIKey is MGLBZXHNUVIUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5O3/c12-9-5-8(6-10(7-9)17(19)20)11(18)14-3-1-2-4-15-16-13/h5-7H,1-4H2,(H,14,18).
What are the key properties of N-(4-azidobutyl)-3-fluoro-5-nitrobenzamide?
N-(4-azidobutyl)-3-fluoro-5-nitrobenzamide has a molecular weight of 281.25 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-azidobutyl)-3-fluoro-5-nitrobenzamide is sourced from PubChem (CID 106386884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).