N-(4-amino-4-oxobutyl)-5-fluoro-2-nitrobenzamide

C11H12FN3O4 — CID 60875259

IUPACN-(4-amino-4-oxobutyl)-5-fluoro-2-nitrobenzamide
SMILESNC(=O)CCCNC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12FN3O4/c12-7-3-4-9(15(18)19)8(6-7)11(17)14-5-1-2-10(13)16/h3-4,6H,1-2,5H2,(H2,13,16)(H,14,17)
InChIKeyUOGQPYHAPNSRPU-UHFFFAOYSA-N
MW269.23 g/mol
LogP0.73
Rot. Bonds6

About N-(4-amino-4-oxobutyl)-5-fluoro-2-nitrobenzamide

N-(4-amino-4-oxobutyl)-5-fluoro-2-nitrobenzamide (PubChem CID 60875259) has the molecular formula C11H12FN3O4 and a molecular weight of 269.23 g/mol. Its IUPAC name is N-(4-amino-4-oxobutyl)-5-fluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(4-amino-4-oxobutyl)-5-fluoro-2-nitrobenzamide
PubChem CID60875259
Molecular FormulaC11H12FN3O4
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC NameN-(4-amino-4-oxobutyl)-5-fluoro-2-nitrobenzamide
SMILESNC(=O)CCCNC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12FN3O4/c12-7-3-4-9(15(18)19)8(6-7)11(17)14-5-1-2-10(13)16/h3-4,6H,1-2,5H2,(H2,13,16)(H,14,17)
InChIKeyUOGQPYHAPNSRPU-UHFFFAOYSA-N
XLogP0.73
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 50.73
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

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N-(2-ethoxyethyl)-5-fluoro-2-nitrobenzamide
CID 60877547
N-(2-cyclobutylethyl)-5-fluoro-2-nitrobenzamide
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N-(5-amino-5-oxopentyl)-5-fluoro-2-methylbenzamide
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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-oxobutyl)-5-fluoro-2-nitrobenzamide?
The IUPAC name of N-(4-amino-4-oxobutyl)-5-fluoro-2-nitrobenzamide (CID 60875259) is N-(4-amino-4-oxobutyl)-5-fluoro-2-nitrobenzamide.
What is the SMILES notation for N-(4-amino-4-oxobutyl)-5-fluoro-2-nitrobenzamide?
The canonical SMILES for N-(4-amino-4-oxobutyl)-5-fluoro-2-nitrobenzamide is NC(=O)CCCNC(=O)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N-(4-amino-4-oxobutyl)-5-fluoro-2-nitrobenzamide?
The InChIKey is UOGQPYHAPNSRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O4/c12-7-3-4-9(15(18)19)8(6-7)11(17)14-5-1-2-10(13)16/h3-4,6H,1-2,5H2,(H2,13,16)(H,14,17).
What are the key properties of N-(4-amino-4-oxobutyl)-5-fluoro-2-nitrobenzamide?
N-(4-amino-4-oxobutyl)-5-fluoro-2-nitrobenzamide has a molecular weight of 269.23 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-oxobutyl)-5-fluoro-2-nitrobenzamide is sourced from PubChem (CID 60875259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).